Basic information
- Standard SMILES
CC(C)OC(=O)Cl- InChIKey
IVRIRQXJSNCSPQ-UHFFFAOYSA-N- Molecular formula
- C4H7ClO2
- Average molar mass
- 122.55 g/mol
- Monoisotopic mass
- 122.01345714
Overview
Isopropyl chloroformate appears as a clear colorless volatile liquid with a pungent irritating odor. About the same density as water and insoluble in water. Floats on water Very irritating to skin and eyes and very toxic by inhalation, ingestion and skin absorption. Used to make other chemicals.
Names & identifiers
- Preferred name
- Isopropyl chloroformate
- IUPAC
- propan-2-yl carbonochloridate
- English name
- Isopropyl chloroformate
- Molecular formula
- C4H7ClO2
- Molecular weight
- 122.55
Names & synonyms
Show more names
Database identifiers
- CAS
108-23-6- PubChem CID
- 7917
- DTXSID
DTXSID7026786- UNII
- 8LG1G18VXR
- EC Number
- 203-563-2
- Nikkaji
- J34.720E
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 70.1
Experimental & physicochemical properties
Chemical Classes
Toxic Gases & Vapors -> Acid Halides
Corrosives
Density
1.08 (EPA, 1998) - Denser than water; will sink
1.078 (20 °C/4 °C)
Relative density (water = 1): 1.08
1.078 @25 °C
Solubility
VERY SOL IN ETHER
Solubility in water: slow reaction
Flash Point
60.1 °F (EPA, 1998)
15.6 °C
20 °C c.c.
Boiling Point
220 °F at 761 mmHg (EPA, 1998)
104.6 °C @ 761 MM HG
104.6 °C
105 °C @760 [mm Hg]
Vapor Density
4.2 (EPA, 1998) - Heavier than air; will sink (Relative to Air)
4.2 (AIR= 1)
Relative vapor density (air = 1): 4.2
Vapor Pressure
100 mm Hg @ 47 °C
Vapor pressure, kPa at 20 °C: 3
72 [mm Hg] @21 °C
Physicochemical properties
- Boiling point
- 105 °C · 105 °C
- Density
- 0.892 g/mL · 0.892 g/mL at 25 °C
- vapor pressure
- 27.998 hPa · 27.998hPa at 20℃
- refractive index
- 20 · n20/D 1.485(lit.)
- Flash point
- 43 °F · 43 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Sparingly), Dichloromethane (Soluble), Ethyl Acetate (Slightly), Tol
- form
- liquid
- BRN
- 506416 · 506416
- Henry's Law Constant
- 2.4 · 2.4×10-3 mol/(m3Pa) at 25℃, HSDB (2015)
- Stability
- Moisture Sensitive
- InChI
- InChI=1S/C4H7ClO2/c1-3(2)7-4(5)6/h3H,1-2H3
- InChIKey
- IVRIRQXJSNCSPQ-UHFFFAOYSA-N
- SMILES
- C(Cl)(OC(C)C)=O
- CAS DataBase Reference
- 108 · 108-23-6(CAS DataBase Reference)
- FDA UNII
- 8 LG1G18VXR · 8LG1G18VXR
- EPA Substance Registry System
- Isopropyl chloroformate (108-23-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS05,GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 330 · H330-H302-H314-H371-H225
- Precautionary statements
- 501 · P501-P270-P240-P260-P210-P233-P243-P241-P242-P271-P264-P280-P284-P370+P378-P308+P311-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P403+P235-P405
- target organs
- Central nervous system
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,C,T+
- Risk Statements
- 11 · 11-34-48/20-63-65-67-43-26
- Safety Statements
- 26 · 26-36/37/39-45-62-28-16
- RIDADR
- 2407 · UN 2407
- WGK Germany
- 2 · 2
- RTECS
- 6475000 · LQ6475000
- F
- 10 · 10-19
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- I
- HS Code
- 29159000 · 29159000
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 1 InhalationAquatic · Acute Tox. 1 InhalationAquatic Chronic 3Asp. Tox. 1Eye Dam. 1Flam. Liq. 2Repr. 2Skin Corr. 1BSkin Sens. 1STOT RE 2STOT SE 3
- Hazardous Substances Data
- 108 · 108-23-6(Hazardous Substances Data)
- REACH Registrations
- Active
- Limited Quantities
- 1 L · 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P332+P317, P333+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 208 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
Hazard information
Regulatory Information
Chemical: Carbonochloridic acid, 1-methylethyl ester
Status: Active Update: 01-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/13188
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Fire Hazards
Extremely dangerous; this chemical has exploded while stored in refrigerator. Vapor explosion hazard indoors, outdoors or in sewers. Runoff to sewer may create fire or explosion hazard. Like other chlorides, when heated to decomposition or on contact with acids or acrid fumes, they evolve highly toxic chloride fumes. Reacts violently with phosgene. Unstable, avoid phosgene (EPA, 1998)
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Highly flammable. Gives off irritating or toxic fumes (or gases) in a fire. Vapour/air mixtures are explosive.
Health Hazards
Acute: highly toxic by inhalation, ingestion and skin absorption. Delayed: can produce delayed pulmonary edema (2-24 hours after exposure) similar to that produced by phosgene. Inhalation of material may cause death or permanent injury. (EPA, 1998)
· TOXIC and/or CORROSIVE; inhalation, ingestion or contact (skin, eyes) with vapors, dusts or substance may cause severe injury, burns or death.
Hazards Summary
A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation can cause pulmonary edema; Causes watering of the eyes. [ICSC] A skin, eye, and respiratory tract irritant; May cause pulmonary edema; [HSDB] See CHLOROFORMATES.
Reactivity Profile
ISOPROPYL CHLOROFORMATE is water reactive. A sample stored in a refrigerator exploded [Wischmeyer 1973]. Attacks many metals especially in humid atmosphere [Handling Chemicals Safely, 1980. p. 476]. May react vigorously or explosively if mixed with diisopropyl ether or other ethers in the presence of trace amounts of metal salts [J. Haz. Mat., 1981, 4, 291].
Safety & protection
Fire Fighting
Isolate for 1/2 mile in all directions if tank car or truck is involved in fire.
Use carbon dioxide, dry powder, alcohol-resistant foam, dry sand. In case of fire: keep drums, etc., cool by spraying with water. NO direct contact with water.
First Aid Measures
Fresh air, rest. Half-upright position. Artificial respiration may be needed. Refer for medical attention.
Remove contaminated clothes. Rinse skin with plenty of water or shower. Refer for medical attention .
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Rinse mouth. Do NOT induce vomiting. Refer for medical attention .
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.
First Aid
Warning: Isopropyl chloroformate is an irritant and is corrosive to the eyes, skin, and respiratory tract. Some effects of exposure may be delayed up to 24 hours. Caution is advised.
General First Aid:
Exposure Control and Personal Protection
· Wear positive pressure self-contained breathing apparatus (SCBA).
TIH (Toxic Inhalation Hazard) - Term used to describe gases and volatile liquids that are toxic when inhaled. Some are TIH materials themselves, e.g., chlorine, and some release TIH gases when spilled in water, e.g., chlorosilanes. [ERG 2016].
Fire Fighting Procedures
If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped. Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Use "alcohol" foam, dry chemical or carbon dioxide. Keep run-off water out of sewers and water sources.
Spillage Disposal
Personal protection: chemical protection suit including self-contained breathing apparatus. Ventilation. Remove all ignition sources. Do NOT wash away into sewer. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.
Preventive Measures
If material not on fire and not involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Attempt to stop leak if without undue personnel hazard. Use water spray to knock-down vapors.
Personnel protection: Avoid breathing vapors. Keep upwind. Wear positive pressure self-contained breathing apparatus. Wear appropriate chemical protective clothing. Do not handle broken packages unless wearing appropriate personal protective equipment. If contact with the material anticipated, wear appropriate chemical protective clothing.
Evacuation: If material leaking (not on fire) consider evacuation from downwind area based on amount of material spilled, location and weather conditions.
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 protectionequipment should be worn even when contact lenses are in place.
Isolation and Evacuation
Excerpt from ERG Guide 155 [Substances - Toxic and/or Corrosive (Flammable / Water-Sensitive)]:
Immediate precautionary measure
Small spill:
Small spill:
Toxicology
Environmental Fate
TERRESTRIAL FATE: Isopropyl chlorocarbonate hydrolyzes readily in water (half-life of 5.6 min at 24.5 °C)(1); therefore, aqueous hydrolysis will be the dominate fate process in moist soils(SRC). The low-boiling chloroformic esters, such as isopropyl chlorocarbonate, are highly volatile(2); therefore, evaporation from dry surfaces to the atmosphere will occur(SRC). Results of a single biodegradation study (using the Japanese MITI protocol) have classified ethyl chloroformate (a compound similar in structure to isopropyl chlorocarbonate) as biodegradable(3) but this probably refers to the hydrolysis product(SRC).
AQUATIC FATE: Isopropyl chlorocarbonate hydrolyzes readily in water (half-life of 5.6 min at 24.5 °C)(1); therefore, aqueous hydrolysis will be the dominant fate process in the aquatic environment(SRC). Aqueous volatilization, bioconcentration, biodegradation, and adsorption to sediment are not expected to be important fate processes due to isopropyl chlorocarbonate's rapid hydrolysis(SRC).
ATMOSPHERIC FATE: Based upon a vapor pressure of 100 mm Hg at 47 °C(1), isopropyl chlorocarbonate is expected to exist primarily in the vapor-phase in the ambient atmosphere(2,SRC). It will degrade in the ambient atmosphere by reaction with photochemically produced hydroxyl radicals with an estimated half-life of about 5 days(3,SRC). Since isopropyl chlorocarbonate hydrolyzes readily in water, atmospheric degradation may occur through dissolution into clouds or through contact with rain or other atmospheric water(SRC).
Signs and Symptoms
Burning sensation. Cough. Laboured breathing. Shortness of breath. Sore throat. Symptoms may be delayed.
Redness. Skin burns. Pain. Blisters.
Watering of the eyes. Redness. Pain. Severe burns.
Abdominal pain. Burning sensation. Shock or collapse.
Soil Adsorption/Mobility
Using a structure estimation method based on molecular connectivity indexes(1), the Koc for isopropyl chlorocarbonate can be estimated to be approximately 12(SRC). According to a suggested classification scheme(2), this estimated Koc value suggests that isopropyl chlorocarbonate has high mobility in soil(SRC). However, isopropyl chlorocarbonate hydrolyzes readily in water (half-life of 5.6 min at 24.5 °C)(3); therefore, leaching in soil is not expected to be an important fate process(SRC).
Human Toxicity Excerpts
... CAN PRODUCE DELAYED PULMONARY EDEMA SIMILAR TO THAT PRODUCED BY PHOSGENE.
EYE IRRITATION, IRRITATION OF UPPER RESP TRACT, & SURFACE BURNS HAVE BEEN PRINCIPAL FINDINGS IN EXPOSED HUMANS. ... EYE IRRITATION MAY PERSIST SOME TIME AFTER EXPOSURE CEASES. SKIN SENSITIZATION MAY OCCUR. /CHLOROFORMATES/
TOXIC BY INHALATION.
SUMMARY TOXICITY STATEMENT: HIGH IRRITANT VIA INHALATION. HIGH= CAPABLE OF CAUSING DEATH OR PERMANENT INJURY DUE TO EXPOSURES OF NORMAL USE; INCAPACITATING & POISONOUS; REQUIRES SPECIAL HANDLING.
SUMMARY TOXICITY STATEMENT: MODERATE VIA ORAL ROUTES. MODERATE= MAY CAUSE REVERSIBLE OR IRREVERSIBLE CHANGES TO EXPOSED TISSUE, NOT PERMANENT INJURY OR DEATH; CAN CAUSE CONSIDERABLE DISCOMFORT.
Environmental Biodegradation
Using the Japanese MITI protocol (4 week incubation period with activated sludge inoculum), ethyl chloroformate (a compound similar in structure to isopropyl chlorocarbonate) was classified as biodegradable with a theoretical BOD of 81-86%(1) but this probably refers to the hydrolysis product(SRC).
Volatilization from Water/Soil
The Henry's Law constant for isopropyl chlorocarbonate can be estimated to be 4.15X10-3 atm-cu m/mole using a structure estimation method(1,SRC); this value of Henry's Law constant indicates that volatilization from water is potentially an important fate process(2). However, isopropyl chlorocarbonate hydrolyzes readily in water (half-life of 5.6 min at 24.5 °C)(3); therefore, volatilization from water is not expected to be important(SRC). The low-boiling chloroformic esters, such as isopropyl chlorocarbonate, are highly volatile(4); therefore, evaporation from dry surfaces will occur(SRC).
Non-Human Toxicity Excerpts
INHALATION OF 122,000 PPM...BY RATS CAUSED IMMEDIATE FATALITIES WITH PULMONARY EDEMA. INHALATION OF 6450 PPM CAUSED DEATH OF ALL RATS IN ABOUT 50 MIN, WITH RESP DISTRESS, PROSTRATION, & CONVULSIONS.
Direct dropwise application to the guinea pig skin causes deep necrosis and eschar formation, and direct contact with the rabbit eye causes permanent corneal opacity.
Regulatory information
CERCLA Reportable Quantities
Releases of CERCLA hazardous substances are subject to the release reporting requirement of CERCLA section 103, codified at 40 CFR part 302, in addition to the requirements of 40 CFR part 355. Isopropyl chloroformate is an extremely hazardous substance (EHS) subject to reporting requirements when stored in amounts in excess of its threshold planning quantity (TPQ) of 1,000 lbs.
DHS Chemicals of Interest (COI)
Isopropyl chloroformate
1.00
15,000
Toxic chemical that can be released at a facility.
Safety data
- F
- 10-19
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- LQ6475000
- ridadr
- UN 2407
- hs_code
- 29159000
- risk_code
- 11-34-48/20-63-65-67-43-26
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05,GHS06,GHS08
- hazard_code
- F,C,T+
- safety_code
- 26-36/37/39-45-62-28-16
- hazard_class
- 6.1
- Storage Class
- 3 - Flammable liquids
- packing_group
- I
- target organs
- Central nervous system
- Hazard statements
- H330-H302-H314-H371-H225
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 1 InhalationAquatic Chronic 3Asp. Tox. 1Eye Dam. 1Flam. Liq. 2Repr. 2Skin Corr. 1BSkin Sens. 1STOT RE 2STOT SE 3
- Precautionary statements
- P501-P270-P240-P260-P210-P233-P243-P241-P242-P271-P264-P280-P284-P370+P378-P308+P311-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P403+P235-P405
- Hazardous Substances Data
- 108-23-6(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
Uses
Used in organic synthesis; [CAMEO]
CHEMICAL INTERMEDIATE FOR FREE-RADICAL POLYMERIZATION INITIATORS; ORGANIC SYNTHESIS.
Reactive intermediate to pesticides, veterinary medicines, polymerization initiators and other chemicals.
Intermediate in the manufacture of diisopropyl azidoformate, a blowing agent.
Intermediate in production of the herbicide IPC and in preparation of dialkyl peroxycarbonates used as catalysts in the sodium peroxide production of PVC.
Formulations/Preparations
Typical specifications of commercial chloroformates: purity, 98%; phosgene, <0.1%, iron, <10 ppm; acidity as HCl, <0.1%; alcohol or phenol, <2%
Commercial products have concentrations of 97-99 wt% /Chloroformic esters/
General Manufacturing Information
Carbonochloridic acid, 1-methylethyl ester: ACTIVE
... PHOSGENE DERIVATIVE.
Most chloroformate production is used captively and production figures are not available.
Applications
UsesChemical intermediate for free-radical polymerization initiators, organic synthesis.
UsesIsopropyl chloroform was used in the preparation of isopropyl cyclohexane via alkylation of cyclohexene. It was also used in the preparation of 10-isopropyloctadecanoic acid via reaction with oleic acid in the presence of ethylaluminum sesquichloride
General DescriptionA clear colorless volatile liquid with a pungent irritating odor. About the same density as water and insoluble in water. Floats on water Flash point 75°F. Very irritating to skin and eyes and very toxic by inhalation, ingestion and skin absorption. Used to make other chemicals.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Related reactions
Linked notes
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