Methyl 3-bromoprop-2-ynoate

HCID 294619CAS 23680-40-2

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Basic information

Standard SMILES: COC(=O)C#CBr
InChIKey: PITMUHRRCBFULF-UHFFFAOYSA-N
Molecular formula: C4H3BrO2
Average molar mass: 162.97 g/mol
Monoisotopic mass: 161.93164144

Names & identifiers

Preferred name: Methyl 3-bromoprop-2-ynoate
IUPAC: methyl 3-bromoprop-2-ynoate
English name: Methyl-3-bromopropiolate
Molecular formula: C4H3BrO2
Molecular weight: 162.97

Names & synonyms

methyl 3-bromoprop-2-ynoateRefChem:815364868-303-8methyl 3-bromopropiolate23680-40-22-Propynoic acid, 3-bromo-, methyl estermethyl 3-bromopropynoateMethyl 3-bromo-2-propynoateMethyl-3-bromopropiolatemethyl bromopropiolateMFCD229893303-bromo-2-propynoic acid methyl ester

Show more names

182050Methyl-3-bromopropiolate ISO 9001：2015 REACH

NSC-163453Methyl bromopropylatePropiolic acid, bromo-, methyl estermethyl bromopropynoatemethyl3-bromopropiolateBexarotene Impurity 213-Bromo methyl propiolateMethyl 3-bromopropargylate

Database identifiers

CAS: 23680-40-2
PubChem CID: 294619
DTXSID: DTXSID90303911
UNII: 27PUT7B7S2
EC Number: 868-303-8
Nikkaji: J450.273F

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: 0
Complexity: 127

Physicochemical properties

Boiling point: 40 · 40-45 °C(Press: 5 Torr)
Density: 1.723 · 1.723±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
Appearance: 20 °C · Colorless to light yellow 20°C Liquid
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 302 · H302+H312-H315-H319-H331-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338-P311

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.