CAS 57933-83-2 Isopropenyl chloroformate (HCID 93846)

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Basic information

CAS: 57933-83-2
Standard SMILES: C=C(C)OC(=O)Cl
InChIKey: AMMGCGVWJMRTQI-UHFFFAOYSA-N
Molecular formula: C4H5ClO2
Average molar mass: 120.53 g/mol
Monoisotopic mass: 119.99780708

Names & identifiers

Preferred name: Isopropenyl chloroformate
IUPAC: prop-1-en-2-yl carbonochloridate
English name: Isopropenyl chloroformate
Molecular formula: C4H5ClO2
Molecular weight: 120.53

Names & synonyms

Isopropenyl chloroformateJH4WS74VHFCarbonochloridic acid, 1-methylethenyl esterEINECS 261-018-4DTXSID102066371-METHYLETHENYL CARBONOCHLORIDATERefChem:149788DTXCID40129128261-018-4AMMGCGVWJMRTQI-UHFFFAOYSA-N57933-83-2prop-1-en-2-yl carbonochloridate

Show more names

Chloroformate isopropenylIsopropenylchloroformate,97%Chloroformic acid isopropenyl esterChloroformic acid 1-methylethenyl esterIsopropenyl chloroformate, 97%, stabilizedIsopropenyl chloroformate, stabilized, 99%

isopropenylchloroformateIsopropenyl Chloroformate (stabilized with 100ppm BHT)MFCD00037083isopropenyl carbonochloridateprop-1-en-2-yl chloroformateProp-1-en-2-yl Carbonochloridate; 1-Methylethenyl Ester Carbonochloridic Acid;isopropenylchloro-formateUNII-JH4WS74VHF

Database identifiers

CAS: 57933-83-2
PubChem CID: 93846
DTXSID: DTXSID10206637
UNII: JH4WS74VHF
EC Number: 261-018-4
Nikkaji: J296.826F

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: 0
Complexity: 97.9

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Boiling point: 93 °C746 · 93 °C746 mm Hg(lit.)
Density: 1.103 g/mL · 1.103 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.414(lit.)
Flash point: 50 °F · 50 °F
storage temp.: 2 · 2-8°C
solubility: Chloroform (Sparingly), Ethyl Acetate (Slightly)
form: Liquid
color: Clear colorless
Water Solubility: reacts
Stability: Moisture Sensitive, Light Sensitive
CAS DataBase Reference: 57933 · 57933-83-2
FDA UNII: 4 WS74VHF · JH4WS74VHF
Symbol(GHS)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P319, P321, P330, P361+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Safety data

F: 10-19
wgk: 3
ridadr: UN 3390 6.1/PG 1
hs_code: 29151300
risk_code: 11-23/24/25-34-36/37-29-26-21/22
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS06
hazard_code: F,T,T+
safety_code: 16-26-27-36/37/39-45-8-28A
hazard_class: 6.1(a)
packing_group: II
Hazard statements: H335-H225-H314-H311-H331-H301
Precautionary statements: P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P280-P302+P352-P312-P322-P361-P363-P405-P501

Chemistry & industry

Applications

UsesIsopropenyl Chloroformate is a reagent involved in the preparation of ketones via palladium-catalyzed decarboxylative cross-coupling reaction of benzyl vinyl carbonates.