CAS 35718-08-2 Propargyl chloroformate (HCID 3356829)

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Basic information

CAS: 35718-08-2
Standard SMILES: C#CCOC(=O)Cl
InChIKey: RAMTXCRMKBFPRG-UHFFFAOYSA-N
Molecular formula: C4H3ClO2
Average molar mass: 118.52 g/mol
Monoisotopic mass: 117.982157

Names & identifiers

Preferred name: Propargyl chloroformate
IUPAC: prop-2-ynyl carbonochloridate
English name: Propargyl chloroformate
Molecular formula: C4H3ClO2
Molecular weight: 118.52

Names & synonyms

Propargyl chloroformate35718-08-2DTXSID20391745RefChem:869613DTXCID70342606629-050-7prop-2-ynyl carbonochloridateprop-2-yn-1-yl carbonochloridate2-propynyl chloroformateProp-2-ynyl ChloroformateCarbonochloridic Acid, 2-Propynyl ester; (Prop-2-ynyloxy)carbonyl Chloride;2-Propynyl Chloroformate; Prop-2-ynyl Carbonochloridate; Propargyloxycarbonyl Chloridechloro(prop-2-yn-1-yloxy)methanone

Show more names

PROPARGYL CHLOROFORMPropynyl chloroformatePropargyloxycarbonyl chlorideCarbonochloridic acid,2-propyn-1-yl ester

MFCD00270127Carbonochloridic acid, 2-propynyl esterPropargyl chloroformate, 96%SCHEMBL585989AKOS015915396VS-08788DB-309208EN300-220154

Database identifiers

CAS: 35718-08-2
PubChem CID: 3356829
DTXSID: DTXSID20391745
EC Number: 629-050-7
Nikkaji: J1.036.019F

Properties

Computed structural properties

XLogP: 1.3
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: 110

Physicochemical properties

Boiling point: 118 · 118-122 °C(lit.)
Density: 1.215 g/mL · 1.215 g/mL at 25 °C(lit.)
vapor pressure: 0.65 psi · 0.65 psi ( 20 °C)
refractive index: 20 · n20/D 1.435(lit.)
Flash point: 30 °C · 30 °C
storage temp.: 2 · 2-8°C
solubility: Chloroform
form: Oil
color: Colourless
BRN: 1745399 · 1745399
InChI: InChI=1S/C4H3ClO2/c1-2-3-7-4(5)6/h1H,3H2
InChIKey: RAMTXCRMKBFPRG-UHFFFAOYSA-N
SMILES: C(Cl)(OCC#C)=O
Symbol(GHS): 2 · GHS02,GHS05,GHS06
Signal word: Danger
Hazard statements: 226 · H226-H302-H311+H331-H314
Precautionary statements

Safety & regulation

Safety data

F: 19
wgk: 3
ridadr: UN 3390 6.1/PG 1
risk_code: 10-22-23/24-34
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS06
hazard_code: T
safety_code: 26-36/37/39-45
Hazard statements: H226-H302-H311+H331-H314
Precautionary statements: P210-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338