3D Mol Similar

1-Iodopropane

: Iupac Name：1-iodopropane; CAS No.: 107-08-4; Molecular Weight：169.99200; Modify Date.: 2022-11-29 11:01; Introduction:
1-Iodopropane (CAS 107-08-4) is a colorless liquid with a pungent odor. It has a basic structure consisting of a propane molecule with a iodine atom attached to one of the carbon atoms. This chemical is soluble in organic solvents such as ethanol and ether, but has limited solubility in water. It has a boiling point of 90-91°C and a density of 1.89 g/mL.

Applicable Fields
1-Iodopropane is commonly used in organic synthesis and as a reagent in various chemical reactions. Its mechanism of action involves the substitution of the iodine atom with other functional groups, allowing for the synthesis of different organic compounds. It is often used as an alkylating agent in the production of pharmaceuticals, agrochemicals, and other fine chemicals.

Storage Conditions
Store in a cool, dry place.
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1. Names and Identifiers

: 1.1 Name; 1-Iodopropane; 1.2 Synonyms; 1-iodo propane 1-iodo-propan 1-IODOPROPANE1-IODOPROPANE1-IODOPROPANE1-IODOPROPANE 1-Iodpropane 1-I-propane 1-Jodpropan 1-propyl iodide 3-Iodopropane EINECS 203-460-2 MFCD00001095 n-C3H7I N-PROPYL IODIDE n-Propyliodid proopyl iodide Propane iodide Propane, 1-iodo- Propane, iodo- Propane,1-iodo Propane,1-iodo- PROPYL IODIDE Propyl Iodide (stabilized with Copper chip) Propyljodid; View all

1.3 CAS No.: 107-08-4

1.4 CID: 33643

1.5 EINECS(EC#): 203-460-2

1.6 Molecular Formula: C3H7I (isomer)

1.7 Inchi: InChI=1S/C3H7I/c1-2-3-4/h2-3H2,1H3

1.8 InChIkey: PVWOIHVRPOBWPI-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCI

1.10 Isomers Smiles: CCCI

2. Properties

2.1 Density: 1.743g/mLat 25°C(lit.)

2.1 Melting point: -101 °C

2.1 Boiling point: 101-102°C(lit.)

2.1 Refractive index: n20/D 1.504(lit.)

2.1 Flash Point: 112°F

2.1 Precise Quality: 169.95900

2.1 PSA: 0.00000

2.1 logP: 1.83140

2.1 Solubility: 1.1g/l

2.2 Appearance: Clear colorless to yellow Liquid

2.3 Storage: Light Sensitive. Ambient temperatures.

2.4 Chemical Properties: colourless liquid

2.5 Physical Properties: Clear, colorless liquid with a characteristic sharp, penetrating odor. On exposure to light, 1-iodopropane may become pale yellow.

2.6 Color/Form: Clear colorless to yellow

2.7 Water Solubility: Fully miscible in water.

2.8 Stability: Stable, but may discolour on exposure to light. Incompatible with strong oxidizing agents, strong bases. Flammable.

2.9 StorageTemp: Flammables area

3. Use and Manufacturing

3.1 Environmental Fate: Biological. A strain of Acinetobacter sp. isolated from activated sludge degraded 1-iodopropaneto 1-propanol and iodide ions (Janssen et al., 1987).Chemical/Physical. Slowly hydrolyzes in water forming 1-propanol and hydroiodic acid.

3.2 Methods of Manufacturing: It is derived from the reaction of n-propanol and phosphorus triiodide. First mix red phosphorus with n-propanol, heat to 80°C on a water bath, then add iodine tablets, keep the temperature at 85-95°C, and react for 2h. The crude product is obtained by fractional distillation, and then fractionated after washing, drying, and collecting 102-103.5°C fractions to obtain 1-iodopropane.

3.3 Purification Methods: It should be distilled first under reduced pressure to avoid decomposition. Dry the iodide with MgSO4 or silica gel and fractionally distil it. Store it under nitrogen with mercury in a brown bottle. Prior to distillation, free iodine can be removed by shaking with copper powder or by washing with aqueous Na2S2O3 and drying. Alternatively, the n-propyl iodide can be treated with bromine, then washed with aqueous Na2S2O3, dried and distilled. See also n-butyl iodide. [Beilstein 1 IV 222.] 1-Iodopropane Preparation Products And Raw materials Preparation Products

4. Safety and Handling

4.1 Symbol: GHS02, GHS06

4.1 Hazard Codes: Xn

4.1 Signal Word: Danger

4.1 Risk Statements: R10; R20; R36/37/38

4.1 Safety Statements: S16-S26-S36/37-S61

4.1 Packing Group: III

4.1 Hazard Class: 3

4.1 Hazard Declaration: H226-H331

4.1 RIDADR: UN 2392 3/PG 3

4.1 Caution Statement: P210-P261-P304 + P340 + P312-P370 + P378-P403 + P233

4.1 WGK Germany: 3

4.1 RTECS: TZ4100000

4.1 Safety: Hazard Codes: Xn Xi N
Risk Statements: 10-20-36/37/38-52/53
R10: Flammable.
R20: Harmful by inhalation.
R36/37/38: Irritating to eyes, respiratory system and skin.
R52/53: Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 16-26-36/37-61
S16: Keep away from sources of ignition.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37: Wear suitable protective clothing and gloves.
S61: Avoid release to the environment. Refer to special instructions / safety data sheets.
RIDADR: UN 2392 3/PG 3
WGK Germany: 3
RTECS: TZ4100000
F: 8
Hazard Note: Irritant
HazardClass: 3
PackingGroup: III
HS Code: 29033080; View all

4.2 Sensitive: Light Sensitive

4.3 Specification: colourless liquid
Safety Statements:16-26-36/37-61
16:Keep away from sources of ignition - No smoking
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37:Wear suitable protective clothing and gloves
61:Avoid release to the environment. Refer to special instructions safety data sheet

4.4 Toxicity: Abdominal cavity-rat LD50: 650 mg/kg; oral-mouse LD50: >1800 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity \u2013 single exposure, Category 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H226 Flammable liquid and vapour H302+H332 Harmful if swallowed or if inhaled H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P273 Avoid release to the environment.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. 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. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. 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

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6. NMR Spectrum

ESR : REACTION WITH NA AT 77K

13C NMR : in CDCl3

1H NMR : parameter in benzene

7. Synthesis Route

107-08-4Total: 27 Synthesis Route

71-23-8 248 Suppliers

107-08-4 85 Suppliers

Literatures:
Hajipour, Abdol Reza; Mostafavi, Majid; Ruoho, Arnold E. Organic Preparations and Procedures International, 2009 , vol. 41, # 1 p. 87 - 91
Yield: ~81%

75-26-3 174 Suppliers

107-08-4 85 Suppliers

Literatures:
Justus Liebigs Annalen der Chemie, , vol. 354, p. 327 Chem. Zentralbl., , vol. 79, # I p. 1041
Yield: null

102-69-2 66 Suppliers

107-08-4 85 Suppliers

Literatures:
Kolesinska; Kaminski Polish Journal of Chemistry, 2008 , vol. 82, # 11 p. 2115 - 2123
Yield: ~71%

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8. Precursor and Product

precursor:

75-26-3

20355-93-5

187737-37-7

2143-61-5

65039-12-5

201230-82-2

628-85-3

1116-61-6

71-23-8

7553-56-2

15268-49-2

75-19-4

106-94-5

627-08-7

102-69-2

507-02-8

628-32-0

76626-77-2

557-17-5

65039-16-9

102-76-1

10034-85-2

591-87-7

111-43-3

754-34-7

15066-80-5

View all

product :

598-05-0

142-84-7

624-16-8

110-54-3

623-96-1

110-78-1

874-79-3

460-13-9

141-57-1

628-85-3

107-10-8

108-03-2

75-30-9

106-94-5

925-51-9

102-69-2

105-66-8

629-19-6

628-91-1

631-40-3

814-22-2

627-13-4

111-43-3

645-67-0

540-54-5

View all

9. Other Information

9.0 Usage: 1-Iodopropane is used in wide range of medicals industrial applications as well as in human and animal nutrition products, pharmaceutical intermediates, polarizing films for Liquid Crystal Display (LCD) chemicals. Iodine derivatives are also used as organic building blocks, analytical reagents etc. It is also used as a solvent and intermediate of organic synthesis.

9.1 Storage Conditions: It is derived from the reaction of n-propanol and phosphorus triiodide. First mix red phosphorus with n-propanol, heat to 80°C on a water bath, then add iodine tablets, keep the temperature at 85-95°C, and react for 2h. The crude product is obtained by fractional distillation, and then fractionated after washing, drying, and collecting 102-103.5°C fractions to obtain 1-iodopropane.

9.2 Storage features: Treasury is ventilated at low temperature and dry; stored separately from oxidants and food additives

10. Computational chemical data

Molecular Weight: 169.99200g/mol
Molecular Formula: C₃H₇I
Compound Is Canonicalized: True
XLogP3-AA: 2.6
Exact Mass: 169.95925
Monoisotopic Mass: 169.95925
Complexity: 7.2
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
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: AAADcYBAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAgAAAACACCAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

What are the characteristics and uses of 1-Iodopropane? Aug 03 2024
1-Iodopropane, with the chemical formula C3H7I, is a colorless to pale yellow liquid with a low melting point and moderate boiling point at standard temperature and pressure (melting point -101°C, boi..
What are the properties, applications, and safety considerations of 1-Iodopropane? Apr 25 2023
1-Iodopropane, also known as 1-Iodopropane, is a colorless or light yellow liquid at room temperature and pressure. It is insoluble in water but soluble in common organic solvents such as chloroform, ..

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1-Iodopropane