2-Butyn-1-yl chloroformate

HCID 4131669

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Basic information

CAS: 202591-85-3
Standard SMILES: CC#CCOC(=O)Cl
InChIKey: MFKKPMUEGDJJSL-UHFFFAOYSA-N
Molecular formula: C5H5ClO2
Average molar mass: 132.54 g/mol
Monoisotopic mass: 131.9978071

Names & identifiers

Preferred name: 2-Butyn-1-yl chloroformate
IUPAC: but-2-ynyl carbonochloridate
English name: 2-Butyn-1-yl chloroformate 98
Molecular formula: C5H5ClO2
Molecular weight: 132.54

Names & synonyms

202591-85-32-Butyn-1-yl chloroformateDTXSID70399690RefChem:86058DTXCID50350547623-662-8MFKKPMUEGDJJSL-UHFFFAOYSA-NBut-2-yn-1-yl carbonochloridatebut-2-ynyl carbonochloridate2-Butyn-1-yl chloroformate;But-2-ynyl Chloroformate2-BUTYN-1-YL CHLOROFORMATE, 98%

Show more names

2-Butyn-1-yl chloroformate 98Carbonochloridic acid, 2-butyn-1-yl ester

SCHEMBL649854AKOS016009148

Database identifiers

CAS: 202591-85-3
PubChem CID: 4131669
DTXSID: DTXSID70399690
EC Number: 623-662-8

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 139

Experimental & physicochemical properties

Kovats Retention Index919

Physicochemical properties

Boiling point: 156 °C · 156 °C(lit.)
Density: 1.169 g/mL · 1.169 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.452(lit.)
Flash point: 140 °F · 140 °F
Symbol(GHS): 2 · GHS02,GHS05
Signal word: Danger
Hazard statements: 314 · H314-H226
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-27-36/37/39-45
RIDADR: 3390 · UN 3390 6.1/PG 1
WGK Germany: 3 · 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Skin Corr. 1B (100%)

Safety data

wgk: 3
ridadr: UN 3390 6.1/PG 1
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS02,GHS05
hazard_code: C
safety_code: 26-27-36/37/39-45
Hazard statements: H314-H226
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501