1,3-Propane sultone
- Iupac Name：oxathiolane 2,2-dioxide
- CAS No.: 1120-71-4
- Molecular Weight：122.138
- Modify Date.: 2023-01-09 10:14
- Introduction:
1,3-Propane sultone, with the chemical formula C3H6O3S and CAS registry number 1120-71-4, is a compound known for its role as a sulfonating agent and a precursor in the synthesis of various chemicals. This colorless liquid, also referred to as 3-Hydroxy-1-propanesulfonic acid cyclic ester, is characterized by its cyclic structure containing a sulfonic acid group. It is commonly used in the production of pharmaceuticals, dyes, and surfactants. 1,3-Propane sultone has been studied for its potential mutagenic and carcinogenic properties, and precautions should be taken when handling this compound. It is an important compound in the field of organic chemistry and industrial applications, contributing to the development of various products and processes.
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1. Names and Identifiers
- 1.1 Name
- 1,3-Propane sultone
- 1.2 Synonyms
1,2-Oxathiolane 2,2-dioxide 1,2-Oxathiolane, 2,2-dioxide 1,2-oxathiolane-2,2-dioxide 1,2-Oxathiolane-2,2-dioxyde 1,3-propanesulfonate 1,3-Propanesulfone 1,3-propanesultone 1,3-Propansulton 1,3-propyl sultone 3-HYDROXY-1-PROPANE SULFONIC SULTONE 3-Hydroxy-1-propanesulfonic acid gamma-sultone 3-HYDROXY-1-PROPANESULFONIC ACID SULTONE 3-HYDROXYPROPANESULFONIC ACID GAMMA-SULTONE 3-HYDROXYPROPANESULFONIC ACID SULTONE C sultone EINECS 214-317-9 MFCD00005355 PROPANE SULTONE Propyl Sultone Γ-propane sultone
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- 1.3 CAS No.
- 1120-71-4
- 1.4 CID
- 14264
- 1.5 EINECS(EC#)
- 214-317-9
- 1.6 Molecular Formula
- C3H6O3S (isomer)
- 1.7 Inchi
- InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2
- 1.8 InChIkey
- FSSPGSAQUIYDCN-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1COS(=O)(=O)C1
- 1.10 Isomers Smiles
- C1COS(=O)(=O)C1
2. Properties
- 2.1 Density
- 1.392
- 2.1 Melting point
- 30-33℃
- 2.1 Boiling point
- 180℃ (30 mmHg)
- 2.1 Refractive index
- 1.4585 (20℃)
- 2.1 Flash Point
- greater than 235° F (NIOSH, 2016)
- 2.1 Precise Quality
- 122.00400
- 2.1 PSA
- 51.75000
- 2.1 logP
- 0.81730
- 2.1 Appearance
- solid
- 2.2 Storage
- Moisture Sensitive. Ambient temperatures.
- 2.3 Carcinogenicity
- 1,3-Propane sultone is reasonably anticipated to be a human carcinogen based on sufficient evidence of carcinogenicity from studies in experimental animals.
- 2.4 Chemical Properties
- White To Off-White low melting Solid
- 2.5 Color/Form
- COLORLESS LIQ OR WHITE CRYSTALS
White, crystalline solid or a colorless liquid (above 86 degrees F).
- 2.6 Odor
- Foul odor above 31.11 deg C.
- 2.7 Physical
- PROPANE SULTONE; is a white crystalline solid or a colorless liquid (above 86°F). Releases a foul odor when melting. (NIOSH, 2016)
- 2.8 Water Solubility
- Slightly soluble
- 2.9 Spectral Properties
- INDEX OF REFRACTION: 1.450 @ 40 DEG C/D
IR: 2:479A (Aldrich Library of Infrared Spectra, Aldrich Chemical Co, Milwaukee, WI)
NMR: 10:14C (Aldrich Library of Mass Spectra, Aldrich Chemical Co, Milwaukee, WI)
- 2.10 Stability
- Stable, but moisture sensitive. Incompatible with strongoxidizing agents, strong acids, strong bases.
- 2.11 StorageTemp
- Inert atmosphere,Room Temperature
3. Use and Manufacturing
- 3.1 GHS Classification
- Signal: Danger
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral]
H312: Harmful in contact with skin [Warning Acute toxicity, dermal]
H350: May cause cancer [Danger Carcinogenicity]
Precautionary Statement Codes
P201, P202, P264, P270, P280, P281, P301+P312, P302+P352, P308+P313, P312, P322, P330, P363, P405, and P501
- 3.2 Potential Exposure
- A potential danger to those involvedin use of this chemical intermediate to introduce the sulfo-propyl group (-CH 2 CH 2 CH 2 SO 3-) into molecules ofother products.
- 3.3 Shipping
- UN2811 Toxic solids, organic, n.o.s., HazardClass: 6.1; Labels: 6.1-Poisonous materials, TechnicalName Required. UN2810 Toxic liquids, organic, n.o.s.,Hazard Class: 6.1; Labels: 6.1-Poisonous materials,Technical Name Required.
- 3.4 Usage
- 1,3-Propanesultone has been used in preparation of poly[2-ethynyl-N-(propylsulfonate)pyridinium betaine],novel poly(4-vinylpyridine) supported acidic ionic liquid catalyst,novel poly(4-vinylpyridine) supported acidic ionic liquid catalyst.
- 3.5 Waste Disposal
- C 9 H 9 Cl 2 NO; Cl 2 C 6 H 3 NHCOC 2 H5 1,3-Propane sultone Preparation Products And Raw materials Raw materials
4. Safety and Handling
- 4.1 Symbol
- GHS07, GHS08
- 4.1 Hazard Codes
- T
- 4.1 Signal Word
- Danger
- 4.1 Risk Statements
- R45;R21/22
- 4.1 Safety Statements
- S53;S45
- 4.1 Packing Group
- III
- 4.1 Other Preventative Measures
- PRECAUTIONS FOR "CARCINOGENS": Smoking, drinking, eating, storage of food or of food & beverage containers or utensils, & the application of cosmetics should be prohibited in any laboratory. All personnel should remove gloves, if worn, after completion of procedures in which carcinogens have been used. They should wash hands, preferably using dispensers of liq detergent, & rinse thoroughly. Consideration should be given to appropriate methods for cleaning the skin, depending on nature of the contaminant. No standard procedure can be recommended, but the use of organic solvents should be avoided. Safety pipettes should be used for all pipetting. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": In animal laboratory, personnel should remove their outdoor clothes & wear protective suits (preferably disposable, one-piece & close-fitting at ankles & wrists), gloves, hair covering & overshoes. Clothing should be changed daily but discarded immediately if obvious contamination occurs also. Workers should shower immediately. In chemical laboratory, gloves & gowns should always be worn. However, gloves should not be assumed to provide full protection. Carefully fitted masks or respirators may be necessary when working with particulates or gases, & disposable plastic aprons might provide addnl protection. If gowns are of distinctive color, this is a reminder that they should not be worn outside of lab. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": Operations connected with synth & purification should be carried out under well-ventilated hood. Analytical procedures should be carried out with care & vapors evolved during procedures should be removed. Expert advice should be obtained before existing fume cupboards are used & when new fume cupboards are installed. It is desirable that there be means for decreasing the rate of air extraction, so that carcinogenic powders can be handled without powder being blown around the hood. Glove boxes should be kept under negative air pressure. Air changes should be adequate, so that concn of vapors of volatile carcinogens will not occur. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": Vertical laminar-flow biological safety cabinets may be used for containment of in vitro procedures provided that the exhaust air flow is sufficient to provide an inward air flow at the face opening of the cabinet, & contaminated air plenums that are under positive pressure are leak-tight. Horizontal laminar-flow hoods or safety cabinets, where filtered air is blown across the working area towards the operator, should never be used. Each cabinet or fume cupboard to be used should be tested before work is begun (eg, with fume bomb) & label fixed to it, giving date of test & avg air-flow measured. This test should be repeated periodically & after any structural changes. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": Principles that apply to chem or biochem lab also apply to microbiological & cell-culture labs. Special consideration should be given to route of admin. Safest method of administering volatile carcinogen is by injection of a soln. Admin by topical application, gavage, or intratracheal instillation should be performed under hood. If chem will be exhaled, animals should be kept under hood during this period. Inhalation exposure requires special equipment. Unless specifically required, routes of admin other than in the diet should be used. Mixing of carcinogen in diet should be carried out in sealed mixers under fume hood, from which the exhaust is fitted with an efficient particulate filter. Techniques for cleaning mixer & hood should be devised before expt begun. When mixing diets, special protective clothing &, possibly, respirators may be required. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": When admin in diet or applied to skin, animals should be kept in cages with solid bottoms & sides & fitted with a filter top. When volatile carcinogens are given, filter tops should not be used. Cages which have been used to house animals that received carcinogens should be decontaminated. Cage-cleaning facilities should be installed in area in which carcinogens are being used, to avoid moving of contaminated cages. It is difficult to ensure that cages are decontaminated, & monitoring methods are necessary. Situations may exist in which the use of disposable cages should be recommended, depending on type & amt of carcinogen & efficiency with which it can be removed. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": To eliminate risk that ... contamination in lab could build up during conduct of expt, periodic checks should be carried out on lab atmospheres, surfaces, such as walls, floors & benches, & interior of fume hoods & airducts. As well as regular monitoring, check must be carried out after cleaning-up of spillage. Sensitive methods are required when testing lab atmospheres. ... Methods should where possible, be simple & sensitive. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": Rooms in which obvious contamination has occurred, such as spillage, should be decontaminated by lab personnel engaged in expt. Design of expt should avoid contamination of permanent equipment. Procedures should ensure that maintenance workers are not exposed to carcinogens. Particular care should be taken to avoid contamination of drains or ventilation ducts. In cleaning labs, procedures should be used which do not produce aerosols or dispersal of dust, ie, wet mop or vacuum cleaner equipped with high-efficiency particulate filter on exhaust, which are avail commercially, should be used. Sweeping, brushing & use of dry dusters or mops should be prohibited. Grossly contaminated cleaning materials should not be re-used. If gowns or towels are contaminated, they should not be sent to laundry, but decontaminated or burnt, to avoid any hazard to laundry personnel. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": Doors leading into areas where carcinogens are used should be marked distinctively with appropriate labels. Access limited to persons involved in expt. A prominently displayed notice should give the name of the Scientific Investigator or other person who can advise in an emergency & who can inform others (such as firemen) on the handling of carcinogenic substances. /Chemical Carcinogens/
The worker should immediately wash the skin when it becomes contaminated.
The worker should wash daily at the end of each work shift.
Work clothing that becomes wet or significantly contaminated should be removed and replaced.
Workers whose clothing may have become contaminated should change into uncontaminated clothing before leaving the work premises. - View all
- 4.2 Hazard Class
- 6.1
- 4.2 Hazard Declaration
- H302 + H312-H319-H350
- 4.2 Cleanup Methods
- PRECAUTIONS FOR "CARCINOGENS": A high-efficiency particulate arrestor (HEPA) or charcoal filters can be used to minimize amt of carcinogen in exhausted air ventilated safety cabinets, lab hoods, glove boxes or animal rooms ... Filter housing that is designed so that used filters can be transferred into plastic bag without contaminating maintenance staff is avail commercially. Filters should be placed in plastic bags immediately after removal. The plastic bag should be sealed immediately. The sealed bag should be labelled properly. Waste liquids should be placed or collected in proper containers for disposal. The lid should be secured & the bottles properly labelled. Once filled, bottles should be placed in plastic bag, so that outer surface is not contaminated. The plastic bag should also be sealed & labelled. Broken glassware should be decontaminated by solvent extraction, by chemical destruction, or in specially designed incinerators. /Chemical Carcinogens/
- 4.3 DisposalMethods
-
Generators of waste (equal to or greater than 100 kg/mo) containing this contaminant, EPA hazardous waste number U193, must conform with USEPA regulations in storage, transportation, treatment and disposal of waste.
A potential candidate for rotary kiln incineration at a temperature range of 820 to 1,600 deg C and residence times of seconds for liquids and gases, and hours for solids. A potential candidate for fluidized bed incineration at a temperature range of 450 to 980 deg C and residence times of seconds for liquids and gases, and longer for solids.
Dissolve or mix propane sultone with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
PRECAUTIONS FOR "CARCINOGENS": There is no universal method of disposal that has been proved satisfactory for all carcinogenic compounds & specific methods of chem destruction ... published have not been tested on all kinds of carcinogen-containing waste. ... summary of avail methods & recommendations ... /given/ must be treated as guide only. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": ... Incineration may be only feasible method for disposal of contaminated laboratory waste from biological expt. However, not all incinerators are suitable for this purpose. The most efficient type ... is probably the gas-fired type, in which a first-stage combustion with a less than stoichiometric air:fuel ratio is followed by a second stage with excess air. Some ... are designed to accept ... aqueous & organic-solvent solutions, otherwise it is necessary ... to absorb soln onto suitable combustible material, such as sawdust. Alternatively, chem destruction may be used, esp when small quantities ... are to be destroyed in laboratory. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": HEPA (high-efficiency particulate arrestor) filters ... can be disposed of by incineration. For spent charcoal filters, the adsorbed material can be stripped off at high temp & carcinogenic wastes generated by this treatment conducted to & burned in an incinerator. ... LIQUID WASTE: ... Disposal should be carried out by incineration at temp that ... ensure complete combustion. SOLID WASTE: Carcasses of lab animals, cage litter & misc solid wastes ... should be disposed of by incineration at temp high enough to ensure destruction of chem carcinogens or their metabolites. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": ... Small quantities of ... some carcinogens can be destroyed using chem reactions ... but no general rules can be given. ... As a general technique ... treatment with sodium dichromate in strong sulfuric acid can be used. The time necessary for destruction ... is seldom known ... but 1-2 days is generally considered sufficient when freshly prepd reagent is used. ... Carcinogens that are easily oxidizable can be destroyed with milder oxidative agents, such as saturated soln of potassium permanganate in acetone, which appears to be a suitable agent for destruction of hydrazines or of compounds containing isolated carbon-carbon double bonds. Concn or 50% aqueous sodium hypochlorite can also be used as an oxidizing agent. /Chemical Carcinogens/
PRECAUTIONS FOR "CARCINOGENS": Carcinogens that are alkylating, arylating or acylating agents per se can be destroyed by reaction with appropriate nucleophiles, such as water, hydroxyl ions, ammonia, thiols & thiosulfate. The reactivity of various alkylating agents varies greatly ... & is also influenced by sol of agent in the reaction medium. To facilitate the complete reaction, it is suggested that the agents be dissolved in ethanol or similar solvents. ... No method should be applied ... until it has been thoroughly tested for its effectiveness & safety on material to be inactivated. For example, in case of destruction of alkylating agents, it is possible to detect residual compounds by reaction with 4(4-nitrobenzyl)-pyridine. /Chemical Carcinogens/
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- 4.4 RIDADR
- UN 2810
- 4.4 Safety Profile
- Confirmed carcinogenwith experimental carcinogenic,neoplastigenic, tumorigenic, andteratogenic data. Poison by subcutaneousroute. Moderately toxic by skin contact andintraperitoneal routes. Human mutation datareported. Implicated as a human braincarcinogen. A slun irritant. When heated todecomposition it emits toxic fumes of SOx.
- 4.5 Caution Statement
- P201-P280-P301 + P312 + P330-P305 + P351 + P338-P308 + P313
- 4.5 Formulations/Preparations
- Commercial grade contains 99% active ingredient, 0.2% water and 0.8% acid (as 3-hydroxy-1-propanesulphonic acid)
- 4.6 Incompatibilities
- Incompatible with oxidizers (chlorates,nitrates, peroxides, permanganates, perchlorates, chlorine,bromine, fluorine, etc.); contact may cause fires or explo-sions. Keep away from alkaline materials, strong bases,strong acids, oxoacids, epoxides.
- 4.7 WGK Germany
- 3
- 4.7 RTECS
- RP5425000
- 4.7 Protective Equipment and Clothing
- PRECAUTIONS FOR "CARCINOGENS": Dispensers of liq detergent should be available. Safety pipettes should be used for all pipetting. In animal laboratory, personnel should wear protective suits (preferably disposable, one-piece & close-fitting at ankles & wrists), gloves, hair covering & overshoes. In chemical laboratory, gloves & gowns should always be worn. However, gloves should not be assumed to provide full protection. Carefully fitted masks or respirators may be necessary when working with particulates or gases, & disposable plastic aprons might provide addnl protection. Growns should be of distinctive color, this is a reminder that they are not to be worn outside the laboratory. /Chemical Carcinogens/
Wear appropriate personal protective clothing to prevent skin contact.
Wear appropriate eye protection to prevent eye contact.
Eyewash fountains should be provided in areas where there is any possibility that workers could be exposed to the substance; this is irrespective of the recommendation involving the wearing of eye protection.
Facilities for quickly drenching the body should be provided within the immediate work area for emergency use where there is a possibility of exposure. [Note: It is intended that these facilities provide a sufficient quantity or flow of water to quickly remove the substance from any body areas likely to be exposed. The actual determination of what constitutes an adequate quick drench facility depends on the specific circumstances. In certain instances, a deluge shower should be readily available, whereas in others, the availability of water from a sink or hose could be considered adequate.]
Recommendations for respirator selection. Condition: At concentrations above the NIOSH REL, or where there is no REL, at any detectable concentration: Respirator Class(es): Any self-contained breathing apparatus that has a full facepiece and is operated in a pressure-demand or other positive-pressure mode. Any supplied-air respirator that has a full facepiece and is operated in a pressure-demand or other positive-pressure mode in combination with an auxiliary self-contained breathing apparatus operated in pressure-demand or other positive-pressure mode.
Recommendations for respirator selection. Condition: Escape from suddenly occurring respiratory hazards: Respirator Class(es): Any air-purifying, full-facepiece respirator (gas mask) with a chin-style, front- or back-mounted organic vapor canister having a high-efficiency particulate filter. Any appropriate escape-type, self-contained breathing apparatus. - View all
- 4.8 Reactivities and Incompatibilities
- Evaporation of the residue after treatment of the thietane with hydrogen peroxide is liable to explode, and must be done in an open dish. This is probably because of formation of a 2 or 3-hydroperoxide derivative.
- 4.9 Safety
- Hazard Codes:
T
Risk Statements: 45-21/22
R21/22: Harmful in contact with skin and if swallowed.
R45: May cause cancer.
Safety Statements: 53-45
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S53: Avoid exposure - obtain special instructions before use. RIDADR: UN 2810 6.1/PG 3
WGK Germany: 3
RTECS: RP5425000
F: 21
HazardClass: 6.1
PackingGroup: III
- 4.10 Sensitive
- Moisture Sensitive
- 4.11 Specification
- 1,3-Propanesultone (CAS NO.1120-71-4) releases a foul odor when melting. It reacts slowly with water to give 3-hydroxopropanesulfonic acid. This reaction may be accelerated by acid. May react with strong reducing agents to give toxic and flammable hydrogen sulfide.
- 4.12 Toxicity
- ORL-RAT LD50 100 mg kg-1, IPR-RAT LD50 100 mg kg-1, SCU-RAT LD50 135 mg kg-1, ORL-MUS LD50 400 mg kg-1, IPR-MUS LD50 100 mg kg-1
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
Acute toxicity - Dermal, Category 4
Carcinogenicity, Category 1B
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |   |
| Signal word | Danger |
| Hazard statement(s) | H302 Harmful if swallowed H312 Harmful in contact with skin H350 May cause cancer |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P308+P313 IF exposed or concerned: Get medical advice/ attention. |
| Storage | P405 Store locked up. |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
7. Synthesis Route
1120-71-4Total: 9 Synthesis Route
9. Other Information
- 9.0 BRN
- 109782
- 9.1 Chemical Properties
- White To Off-White low melting Solid
- 9.2 Chemical Properties
- 1,3-Propane sultone is a white crystalline solid or a colorless liquid above 30 ? C. It releases a foul odor as it melts.
- 9.3 Uses
- 1,3-Propanesultone has been used in preparation of poly[2-ethynyl-N-(propylsulfonate)pyridinium betaine],novel poly(4-vinylpyridine) supported acidic ionic liquid catalyst,novel poly(4-vinylpyridine) supported acidic ionic liquid catalyst.
- 9.4 General Description
- White crystalline solid or a colorless liquid. Melting point 86°F. Releases a foul odor when melting.
- 9.5 Air & Water Reactions
- Soluble in water [Hawley].
- 9.6 Reactivity Profile
- 1,3-Propanesultone reacts slowly with water to give 3-hydroxopropanesulfonic acid. This reaction may be accelerated by acid. May react with strong reducing agents to give toxic and flammable hydrogen sulfide.
- 9.7 Hazard
- Possible carcinogen.
- 9.8 Safety Profile
- Confirmed carcinogen with experimental carcinogenic, neoplastigenic, tumorigenic, and teratogenic data. Poison by subcutaneous route. Moderately toxic by skin contact and intraperitoneal routes. Human mutation data reported. Implicated as a human brain carcinogen. A slun irritant. When heated to decomposition it emits toxic fumes of SOx.
- 9.9 Potential Exposure
- A potential danger to those involved in use of this chemical intermediate to introduce the sulfo- propyl group (-CH 2 CH 2 CH 2 SO 3-) into molecules of other products.
- 9.10 First aid
- Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Do not use mouth-to-mouth method if victim ingested or inhaled the substance; give artificial respira- tion with the aid of a pocket mask equipped with a one-way valve or other proper respiratory medical device. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with run- ning water for at least 20 minutes. For minor skin contact, avoid spreading material on unaffected skin. Keep victim warm and quiet. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves. Medical obser- vation is recommended for 24?48 hours after breathing overexposure, as pulmonary edema may be delayed. As first aid for pulmonary edema, a doctor or authorized paramedic may consider administering a drug or other inhalation therapy.
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- 9.11 Shipping
- UN2811 Toxic solids, organic, n.o.s., Hazard Class: 6.1; Labels: 6.1-Poisonous materials, Technical Name Required. UN2810 Toxic liquids, organic, n.o.s., Hazard Class: 6.1; Labels: 6.1-Poisonous materials, Technical Name Required.
- 9.12 Incompatibilities
- Incompatible with oxidizers (chlorates, nitrates, peroxides, permanganates, perchlorates, chlorine, bromine, fluorine, etc.); contact may cause fires or explo- sions. Keep away from alkaline materials, strong bases, strong acids, oxoacids, epoxides.
- 9.13 Waste Disposal
- C 9 H 9 Cl 2 NO; Cl 2 C 6 H 3 NHCOC 2 H5
- 9.14 Usage
- 1,3-Propane sultone is used as a chemical intermediate to introduce sulfopropyl groups into molecules and to confer water solubility and anionic character.
- 9.15 Description
- Propane sultone also known as 1,3-propane sultone was first produced in the United States in 1963. Propane sultone exists at room temperature as a colorless liquid with a foul odor or as a white crystalline solid.
- 9.16 Chemical Properties
- 1,3-Propane sultone is a white crystalline solid or a colorless liquid above 30°C. It releases a foul odor as it melts. It is readily soluble in water and many organic solvents such as ketones, esters and aromatic hydrocarbons.
- 9.17 Uses
- 1,3-Propane sultone is used as a chemical intermediate to introduce the sulfopropyl group into molecules and to confer water solubility and an anionic character to the molecules. It is used as a chemical intermediate in the production of fungicides, insecticides, cation-exchange resins, dyes, vulcanization accelerators, detergents, lathering agents, bacteriostats, and a variety of other chemicals and as a corrosion inhibitor for mild (untempered) steel.
- 9.18 Application
- 1,3-Propanesultone is a cyclic sulfonic ester mainly used to introduce a propane sulfonic functionality into the organic structure. It has been used in preparation of poly[2-ethynyl-N-(propylsulfonate)pyridinium betaine],novel poly(4-vinylpyridine) supported acidic ionic liquid catalyst,novel poly(4-vinylpyridine) supported acidic ionic liquid catalyst.
1,3-Propanesultone can be used to synthesize:
A sulfonic acid functionalized acidic ionic liquid modified silica catalyst that can be used in hydrolysis of cellulose.
Zwitterionic-type molten salts with unique ion conductive properties.
Zwitterionic organofunctional silicones by the quaternization of organic amine functional silicones.
- 9.19 Preparation
- 1,3-propane sultone is produced commercially by dehydrating gamma-hydroxy-propanesulfonic acid, which is prepared from sodium hydroxypropanesulfonate. this sodium salt is prepared by addition of sodium bisulfite to allyl alcohol.
- 9.20 Definition
- 1,3-Propane sultone is a sultone. It is used as a chemical intermediate. When heated to decomposition, it emits toxic fumes of sulfur oxides. Humans are potentially exposed to residues of 1,3-propane sultone when using products manufactured from this compound. The primary routes of potential human exposure to 1,3-propane sultone are ingestion and inhalation. Contact with this chemical can cause mild irritation of the eyes and skin. It is reasonably anticipated to be a human carcinogen.
- 9.21 General Description
- Propanesultone is a synthetic, colorless liquid or white crystalline solid that is readily soluble in water and many organic solvents such as ketones, esters and aromatic hydrocarbons. Melting point 86°F. Releases a foul odor when melting.
- 9.22 Health Hazard
- Propane sultone is a carcinogen in experimental animals and a suspected human carcinogen. No human data are available. It is a carcinogen in rats when given orally, intravenously, or by prenatal exposure and a local carcinogen in mice and rats when given subcutaneously.
- 9.23 Flammability and Explosibility
- Nonflammable
- 9.24 Carcinogenicity
- 1,3-Propane sultone is reasonably anticipated to be a human carcinogen based on sufficient evidence of carcinogenicity from studies in experimental animals.
- 9.25 Environmental Fate
- Routes and Pathways and Relevant Physicochemical Properties
Appearance: white crystalline solid or colorless liquid.
Solubilities: readily soluble in ketones, esters, and aromatic hydrocarbons; insoluble in aliphatic hydrocarbons; and soluble in water (100 g l-1).
Partition Behavior in Water, Sediment, and Soil If 1,3-propane sultone is released to soil, it will be expected to rapidly hydrolyze if the soil is moist, based upon the rapid hydrolysis observed in aqueous solution. Since it rapidly hydrolyzes, adsorption to and volatilization from moist soil are not expected to be significant processes, although no data specifically regarding the fate of 1,3-propane sultone in soil were located. If released into water, it will be expected to rapidly hydrolyze. The produce of hydrolysis is 3-hydroxy- 1-propansulfonic acid. Since it rapidly hydrolyzes, bioconcentration, volatilization, and adsorption to sediment and suspended solids are not expected to be significant processes. If released to the atmosphere, it will be susceptible to photooxidation via vapor-phase reaction with photochemically produced hydroxyl radicals with a half-life of 8 days estimated for this process. - View all
- 9.26 Toxicity evaluation
- The reaction of propane sultone with guanosine and DNA at pH 6–7.5 gave an N7-alkylguanosine as the main product (>90%). Similar evidence suggested that two of the minor adducts were N1- and N6-alkyl derivatives, accounting for approximately 1.6 and 0.5% of the total adducts, respectively. N7- and N1-alkylguanine were also detected in the DNA reacted with propane sultone.
10. Computational chemical data
- Molecular Weight: 122.138g/mol
- Molecular Formula: C3H6O3S
- Compound Is Canonicalized: True
- XLogP3-AA: -0.2
- Exact Mass: 122.00376522
- Monoisotopic Mass: 122.00376522
- Complexity: 140
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 51.8
- Heavy Atom Count: 7
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcYBAMABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACACkwAKAAAAAAAIAAAAAAHBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
11. Question & Answer
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1,3-Propane sultone (1,3-PS) is a potent human carcinogen that induces tumors in various organs. In a specific company, 55 individuals were exposed to this compound, leading to concerns about legal co..
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Investigating the decomposition of 1,3-Propane sultone(PS) involved using chromatographic techniques combined with high-resolution accurate mass spectrometry to analyze sulphur-containing decompositio..
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General Description 1,3-Propane sultone is a chemical compound that belongs to the class of sulfolane compounds. It is a white crystalline solid or colourless liquid with an unpleasant odour and is hi..
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1,3-Propane sultone is an organic sulfur compound with the chemical formula (CH2)3SO3. It is a cyclic sulfonic ester compound and easily melts into colorless crystals. Preparation 1,3-Propane sultone..
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