Methyl 3-Bromopyruvate

HCID 352524CAS 7425-63-0

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Basic information

Standard SMILES: COC(=O)C(=O)CBr
InChIKey: MQONVZMIFQQQHA-UHFFFAOYSA-N
Molecular formula: C4H5BrO3
Average molar mass: 180.98 g/mol
Monoisotopic mass: 179.94220612

Names & identifiers

Preferred name: Methyl 3-Bromopyruvate
IUPAC: methyl 3-bromo-2-oxopropanoate
English name: Methyl Bromopyruvate
Molecular formula: C4H5BrO3
Molecular weight: 180.98

Names & synonyms

Methyl 3-bromopyruvateRefChem:815367629-557-3Methyl bromopyruvate7425-63-0methyl 3-bromo-2-oxopropanoateMFCD018629633-bromo-2-oxopropanoic acid methyl estermethyl 3-bromo-2-oxo-propanoateMethylBromopyruvatePropanoic acid, 3-bromo-2-oxo-, methyl esterNSC526776

Show more names

BrCH2COCO2MeMethyl broMide acetoneMethyl bromide pyruvateMethyl bromopyruvate ,90%Methyl broMopyruvate technical

methyl-3-bromopyruvate3-bromo-2-oxopropionic acid methyl esterA838075SCHEMBL247679Methyl bromopyruvate, technicalmethyl 3-bromo-2-oxopropionate3-Bromopyruvic Acid Methyl EsterDTXSID00326318

Database identifiers

CAS: 7425-63-0
PubChem CID: 352524
DTXSID: DTXSID00326318
EC Number: 629-557-3
Nikkaji: J24.758H

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 110

Physicochemical properties

Melting point: 5 °C · 5°C(lit.)
Boiling point: 84 °C/10mmHg · 84°C/10mmHg(lit.)
Density: 1.7 g/mL · 1.70 g/mL at 20 °C (lit.)
refractive index: 20 · n20/D 1.480
Flash point: 125 °C · 125 °C
storage temp.: 2 · 2-8°C
form: clear liquid
color: Light orange to Yellow to Green
BRN: 1754888 · 1754888
InChI: InChI=1S/C4H5BrO3/c1-8-4(7)3(6)2-5/h2H2,1H3
InChIKey: MQONVZMIFQQQHA-UHFFFAOYSA-N
SMILES: C(OC)(=O)C(=O)CBr
CAS DataBase Reference: 7425 · 7425-63-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 3334 · UN 3334
WGK Germany: 3 · 3
F: 19 · 19
HS Code: 2918300090 · 2918300090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 19
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3334
hs_code: 2918300090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesMethyl bromopyruvate was used in the synthesis of 2-(4-amino-4-carboxybutyl)thiazole-4-carboxylic acid and methyl-1-(bromomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate.

General DescriptionMethyl bromopyruvate is an inhibitor of carbonic anhydrase.