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Home> Encyclopedia >Organic Intermediate>Pharmaceutical Intermediates>Pharmaceuticals and Biochemicals
Thiophosgene structure
Thiophosgene structure

Thiophosgene

Iupac Name:thiocarbonyl dichloride
CAS No.: 463-71-8
Molecular Weight:114.9817
Modify Date.: 2022-11-29 12:21
Introduction: Thiophosgene is a photo degradation product of the agricultural fungicide Folpet (F402000). View more+
1. Names and Identifiers
1.1 Name
Thiophosgene
1.2 Synonyms

Carbon chlorosulfide Carbon dichloride sulfide carbonchlorosulfide Carbonic dichloride, thio- Carbonothioic dichloride Carbonothioyl dichloride Carbonyl chloride, thio- Carbonyl sulfide dichloride CSCl2 Dichlorothiocarbonyl Dichlorothioformaldehyde dichlorure thiocarbonyl EINECS 207-341-6 MFCD00004918 Phosgene, thio- Phosgene,thio Thiocarbonic dichloride Thiocarbonyl Chloride Thiocarbonyl dichloride Thiofosgen Thiophosgene,AcroSeal

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1.3 CAS No.
463-71-8
1.4 CID
10040
1.5 EINECS(EC#)
207-341-6
1.6 Molecular Formula
CCl2S (isomer)
1.7 Inchi
InChI=1S/CCl2S/c2-1(3)4
1.8 InChIkey
ZWZVWGITAAIFPS-UHFFFAOYSA-N
1.9 Canonical Smiles
C(=S)(Cl)Cl
1.10 Isomers Smiles
C(=S)(Cl)Cl
2. Properties
2.1 Density
1.508
2.1 Melting point
<25 °C
2.1 Boiling point
70-75℃
2.1 Refractive index
1.5442
2.1 Flash Point
62℃
2.2 Precise Quality
113.91000
2.2 PSA
32.09000
2.2 logP
1.74890
2.2 VaporDensity
4 (vs air)
2.3 Appearance
White to yellow Solid
2.4 Chemical Properties
Reddish liquid. Decomposes in water and alcohol; solublein ether.
2.5 Color/Form
Reddish liquid|Reddish-yellow liquid
2.6 Corrosivity
Corrodes metals in presence of moisture
2.7 Decomposition
Decomposes above 200 °C to carbon disulfide (very flammable) and carbon tetrachloride.
2.8 Heat of Combustion
-3,400 BTU/lb= -1,900 cal/g= -80x10+5 J/kg
2.9 Heat of Vaporization
128 BTU/lb= 71 cal/g= 3.0x10+5 J/kg
2.10 Odor
Sharp choking odor
2.11 Water Solubility
slow decomposition in cold, fast in hot water;soluble in ethanol and ethyl ether
2.12 Spectral Properties
Index of refraction: 1.5442 @ 20 deg C/D
IR: 6610 (Sadtler Research Laboratories Prism Collection)
2.13 Stability
Stable. but reacts violently with water to produce toxic fumes. Incompatible with water, alcohols. Refrigerate at 2-8 C.
2.14 StorageTemp
2-8°C
2.15 Surface Tension
25 dynes/cm= 0.025 N/m @ 20 °C
3. Use and Manufacturing
3.1 Methods of Manufacturing
From the reduction and elimination of perchloromethane.?Potassium iodide is added to perchloromethanethiol, tetrachloroethane, water and the mixture, stirred, and sulfur dioxide is introduced at room temperature. The temperature is automatically increased during the reaction, the ventilation volume is adjusted, and the temperature is maintained at 50-70°C.?When the temperature of the reaction liquid no longer rises and the sulfur dioxide is no longer significantly absorbed, the ventilation is stopped.?After cooling and standing, the organic layer was separated for fractional distillation, and fractions below 76°C were collected to obtain sulfur phosgene.
3.2 Potential Exposure
Primary irritant (w/o allergic reaction). There is not large-scale production of the chemical in the United States It is used to make other chemicals and in laboratory synthesis.
3.3 Shipping
UN2474 Thiophosgene, Hazard class: 6.1; Labels: 6.1-Poison Inhalation Hazard; Inhalation Hazard Zone B. PG 2. STN: 49 232 98.
3.4 Usage
Thiophosgene is a photo degradation product of the agricultural fungicide Folpet (F402000).
3.5 Waste Disposal
Dissolve or mix the material with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber. All federal, state, and local environmental regulations must be observed. Thiophosgene Preparation Products And Raw materials Raw materials
4. Safety and Handling
4.1 Hazard Codes
T
4.1 Risk Statements
R22;R23;R36/37/38
4.1 Safety Statements
S36/37;S45;S7/9
4.1 Packing Group
II
4.1 Other Preventative Measures
Personnel protection Avoid breathing vapors. Keep upwind. ... Avoid bodily contact with the material. Do not handle broken packages unless wearing appropriate personal protective equipment. Wash away any material which may have contacted the body with copious amounts of water or soap and water.
SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.
If material not involved in fire: Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Use water spray to knock down vapors. Do not use water on material itself. Neutralize spilled material with crushed limestone, soda ash, or lime.
SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
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4.2 Hazard Class
6.1(a)
4.2 Hazard Declaration
H302
4.2 DisposalMethods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
4.3 DOT Emergency Guidelines
If ... THERE IS NO FIRE, go directly to the Table of Initial Isolation and Protective Action Distances /(see table below)/ ... to obtain initial isolation and protective action distances. IF THERE IS A FIRE, or IF A FIRE IS INVOLVED, go directly to the appropriate guide /(see guide(s) below)/ and use the evacuation information shown under PUBLIC SAFETY. Table of Isolation and Protective Action Distances for Thiophosgene Small Spills (from a small package or small leak from a large package) -------------------- First ISOLATE in all Directions 90 meters (300 feet) Then PROTECT persons Downwind during DAY: 0.8 kilometers (0.5 miles) Then PROTECT persons Downwind during NIGHT: 2.4 kilometers (1.5 miles) ==================== Large Spills (from a large package or from many small packages) -------------------- First ISOLATE in all Directions 360 meters (1200 feet) Then PROTECT persons Downwind during DAY: 3.6 kilometers (2.3 miles) Then PROTECT persons Downwind during NIGHT: 6.8 kilometers (4.2 miles)
/GUIDE 157: SUBSTANCES - TOXIC AND/OR CORROSIVE (NON-COMBUSTIBLE/WATER -SENSITIVE)/ Health: TOXIC; inhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns, or death. Reaction with water or moist air will release toxic, corrosive or flammable gases. Reaction with water may generate much heat which will increase the concentration of fumes in the air. Fire will produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution.
/GUIDE 157: SUBSTANCES - TOXIC AND/OR CORROSIVE (NON-COMBUSTIBLE/WATER -SENSITIVE)/ Fire or Explosion: Non-combustible, substance itself does not burn but may decompose upon heating to produce corrosive and/or toxic fumes. Vapors may accumulate in confined areas (basement, tanks, hopper/tank cars etc.). Substance will react with water (some violently), releasing corrosive and/or toxic gases. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated or contaminated with water.
/GUIDE 157: SUBSTANCES - TOXIC AND/OR CORROSIVE (NON-COMBUSTIBLE/WATER -SENSITIVE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate enclosed areas.
/GUIDE 157: SUBSTANCES - TOXIC AND/OR CORROSIVE (NON-COMBUSTIBLE/WATER -SENSITIVE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible.
/GUIDE 157: SUBSTANCES - TOXIC AND/OR CORROSIVE (NON-COMBUSTIBLE/WATER -SENSITIVE)/ Evacuation: ... Fire: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions.
/GUIDE 157: SUBSTANCES - TOXIC AND/OR CORROSIVE (NON-COMBUSTIBLE/WATER -SENSITIVE)/ Fire: Note: Most foams will react with the material and release corrosive/toxic gases. Small fires: CO2 ... , dry chemical, dry sand, alcohol-resistant foam. Large fires: Water spray, fog or alcohol-resistant foam. Move containers from fire area if you can do it without risk. Use water spray or fog; do not use straight streams. Dike fire control water for later disposal; do not scatter the material. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Do not get water inside containers. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire.
/GUIDE 157: SUBSTANCES - TOXIC AND/OR CORROSIVE (NON-COMBUSTIBLE/WATER -SENSITIVE)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). All equipment used when handling the product must be grounded. Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. A vapor suppressing foam may be used to reduce vapors. DO NOT GET WATER INSIDE CONTAINERS. Use water spray to reduce vapors or divert vapor cloud drift. Avoid allowing water runoff to contact spilled material. Prevent entry into waterways, sewers, basements or confined areas. Small spills: Cover with DRY earth, DRY sand, or other non-combustible material followed with plastic sheet to minimize spreading or contact with rain. Use clean non-sparking tools to collect material and place it into loosely covered plastic containers for later disposal.
/GUIDE 157: SUBSTANCES - TOXIC AND/OR CORROSIVE (NON-COMBUSTIBLE/WATER -SENSITIVE)/ 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 respiration 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 running 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.
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4.4 RIDADR
UN 2474
4.4 Fire Fighting Procedures
If material involved in fire Extinguish fire using agent suitable for type of surrounding fire. (Material itself does not burn or burns with difficulty.) Use foam, dry chemical, or carbon dioxide. Cool all affected containers with flooding quantities of water. Do not use water on material itself. If large quantities of combustibles are involved, use water in flooding quantities as spray and fog. Use water spray to knock down vapors.
4.5 Safety Profile
Poison by intravenousroute. Moderately toxic by ingestion. A skin,mucous membrane, and severe eye irritant.When heated to decomposition it emits verytoxic fumes of Cland SOx. See alsoPHOSGENE.
4.6 Caution Statement
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P311, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501
4.6 Formulations/Preparations
Grades or purity: Commercial
4.7 WGK Germany
1
4.7 RTECS
XN2450000
4.7 Protective Equipment and Clothing
Vapor: Irritating to eyes, nose, & throat. Liquid: Irritating to skin & eyes.
4.8 Reactivities and Incompatibilities
Reactivity with water: Evolves hydrogen chloride, carbon disulfide, & carbon dioxide. Reaction is slow unless water is hot.
4.9 Skin, Eye, and Respiratory Irritations
Vapor: Irritating to eyes, nose, & throat. Liquid: Irritating to skin & eyes.
4.10 Safety

Hazard Codes:  T
Risk Statements:  22-23-36/37/38
22: Thiophosgene (463-71-8) is harmful if swallowed 
23:  Toxic by inhalation
36/37/38:  Irritating to eyes, respiratory system and skin
Safety Statements:  7-9-36/37-45
36/37:  Wear suitable protective clothing and gloves
7/9:  Keep container tightly closed and in a well-ventilated place
45:  In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
RIDADR:  UN 2474 6.1/PG 2
WGK Germany: 1
RTECS:  XN2450000
F  :19-21
HazardClass:  6.1(a)
PackingGroup:  II

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4.11 Specification

Chemical Properties: Thiophosgene (463-71-8) is reddish liquid .
General Description: A reddish liquid. Boiling point 73.5°C. A severe eye irritant. May severely burn skin on contact. Very toxic by inhalation and by skin absorption.
Air & Water Reactions: Reacts with water to evolve hydrogen chloride, carbon disulfide, and carbon dioxide. Reaction is slow unless the water is hot.
Reactivity Profile: Thiophosgene is incompatible with acids, diazo and azo compounds, halocarbons, isocyanates, aldehydes, alkali metals, nitrides, hydrides, and other strong reducing agents. Reactions with these materials generate heat and in many cases hydrogen gas. Liberates hydrogen sulfide upon reaction with acids.
Health Hazard: Inhalation causes irritation of respiratory system and delayed pulmonary edema. Vapor irritates eyes. Liquid burns skin and eyes. Ingestion causes irritation of mouth and stomach.

 

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4.12 Toxicity
Oral-rat LD50: 929 mg/kg; inhalation-mouse LC50: 0.37 g/m3
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 3

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H331 Toxic if inhaled

H335 May cause respiratory irritation

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.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

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/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P311 Call a POISON CENTER/doctor/\u2026

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Other Information
8.0 Storage Conditions
From the reduction and elimination of perchloromethane.?Potassium iodide is added to perchloromethanethiol, tetrachloroethane, water and the mixture, stirred, and sulfur dioxide is introduced at room temperature. The temperature is automatically increased during the reaction, the ventilation volume is adjusted, and the temperature is maintained at 50-70°C.?When the temperature of the reaction liquid no longer rises and the sulfur dioxide is no longer significantly absorbed, the ventilation is stopped.?After cooling and standing, the organic layer was separated for fractional distillation, and fractions below 76°C were collected to obtain sulfur phosgene.
8.1 Experimental Properties
Decomp in water, alcohol|Thiophosgene is more resistant to hydrolysis than its oxygen analogue, phosgene, but it is slowly hydrolyzed to carbon dioxide, hydrogen sulfide, and hydrochloric acid. It can be oxidized to a lacrimatory thiophosgene S-oxide.|Thiophosgene reacts with alcohols and phenols to form chlorothionoformates or thiocarbonates. The most studied reactions of thiophosgene are with primary amines to give isothiocyanates and with secondary amines to give thiocarbamyl chlorides.
8.2 Reactive Group
Halogenated Organic Compounds
8.3 Reactivity Profile
THIOPHOSGENE is incompatible with acids, diazo and azo compounds, halocarbons, isocyanates, aldehydes, alkali metals, nitrides, hydrides, and other strong reducing agents. Reactions with these materials generate heat and in many cases hydrogen gas. Liberates hydrogen sulfide upon reaction with acids.
8.4 Storage features
Treasury is ventilated, low temperature and dry; stored and transported separately from strong acid and food
8.5 Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
8.6 Fire Hazards
Special Hazards of Combustion Products: Toxic phosgene, hydrogen chloride, and sulfur dioxide may be generated in a fire. Behavior in Fire: Decomposes above 200°C to carbon bisulfide (very flammable) and carbon tetrachloride. (USCG, 1999)
8.7 Nonfire Spill Response
Excerpt from ERG Guide 157 [Substances - Toxic and/or Corrosive (Non-Combustible / Water-Sensitive)]: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). All equipment used when handling the product must be grounded. Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. A vapor-suppressing foam may be used to reduce vapors. DO NOT GET WATER INSIDE CONTAINERS. Use water spray to reduce vapors or divert vapor cloud drift. Avoid allowing water runoff to contact spilled material. Prevent entry into waterways, sewers, basements or confined areas. SMALL SPILL: Cover with DRY earth, DRY sand or other non-combustible material followed with plastic sheet to minimize spreading or contact with rain. Use clean, non-sparking tools to collect material and place it into loosely covered plastic containers for later disposal. (ERG, 2016)
8.8 Personal Protective Equipment
Self-contained breathing apparatus or organic canister mask; goggles or face shield; rubber gloves (USCG, 1999)|/Wear a/ self contained breathing apparatus or organic canister mask; goggles or face shield; rubber gloves.
8.9 Fire Fighting Procedures
If material involved in fire Extinguish fire using agent suitable for type of surrounding fire. (Material itself does not burn or burns with difficulty.) Use foam, dry chemical, or carbon dioxide. Cool all affected containers with flooding quantities of water. Do not use water on material itself. If large quantities of combustibles are involved, use water in flooding quantities as spray and fog. Use water spray to knock down vapors.
8.10 Preventive Measures
Personnel protection Avoid breathing vapors. Keep upwind. ... Avoid bodily contact with the material. Do not handle broken packages unless wearing appropriate personal protective equipment. Wash away any material which may have contacted the body with copious amounts of water or soap and water.|SRP: Contaminated protective clothing should be segregated in such a manner so that there is no direct personal contact by personnel who handle, dispose, or clean the clothing. Quality assurance to ascertain the completeness of the cleaning procedures should be implemented before the decontaminated protective clothing is returned for reuse by the workers. Contaminated clothing should not be taken home at end of shift, but should remain at employee's place of work for cleaning.|If material not involved in fire: Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Use water spray to knock down vapors. Do not use water on material itself. Neutralize spilled material with crushed limestone, soda ash, or lime.|SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.
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8.11 First Aid
Get medical attention at once after any exposure to this compound. INHALATION: remove victim from exposure; support respiration; watch for pulmonary edema. EYES: irrigate with large quantities of water for 15 min. SKIN: flush with water. INGESTION: do NOT induce vomiting; give large amount of water. (USCG, 1999)
8.12 Antidote
Basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Anticipate seizures and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 m1/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool ... . Cover skin burns with dry sterile dressings after decontamination ... . /Phosgene and related compounds/|Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in respiratory arrest. Positive-pressure ventilation techniques with a bag-valve-mask device may be beneficial. Monitor cardiac rhythm and treat arrhythmias if necessary ... . Start an IV with D5W /SRP: "To keep open", minimal flow rate/. Use lactated Ringer's if signs of hypovolemia are present. Watch for signs of fluid overload. Consider drug therapy for pulmonary edema ... . Treat seizures with diazepam (Valium) ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Phosgene and related compounds/
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8.13 Human Toxicity Excerpts
Contact with skin can cause severe burns.
8.14 Mesh Entry Terms
thiophosgene
8.15 Production
There is no full-scale U.S. commercial production of thiophosgene, but it is available in glass ampuls from laboratory reagent suppliers.
8.16 Formulations
Grades or purity: Commercial
8.17 Manufacturing Info
Carbonothioic dichloride: ACTIVE
8.18 Use Classification
Health Hazards -> Corrosives|Environmental transformation -> Pesticide transformation products (metabolite, successor)
9. Computational chemical data
  • Molecular Weight: 114.9817g/mol
  • Molecular Formula: CCl2S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 2.4
  • Exact Mass: 113.9097766
  • Monoisotopic Mass: 113.9097766
  • Complexity: 29
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 32.1
  • Heavy Atom Count: 4
  • 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: AAADcQAAAABGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
10. Question & Answer
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