Ethyl 4-bromo-3-oxobutanoate

HCID 575284

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Basic information

CAS: 13176-46-0
Standard SMILES: CCOC(=O)CC(=O)CBr
InChIKey: MGDWUTQKXCZNAJ-UHFFFAOYSA-N
Molecular formula: C6H9BrO3
Average molar mass: 209.04 g/mol
Monoisotopic mass: 207.97350625

Names & identifiers

Preferred name: Ethyl 4-bromo-3-oxobutanoate
IUPAC: ethyl 4-bromo-3-oxobutanoate
English name: Ethyl 4-bromoacetoacetate
Molecular formula: C6H9BrO3
Molecular weight: 209.04

Names & synonyms

Ethyl 4-bromo-3-oxobutanoateRefChem:595347806-757-0Ethyl 4-bromoacetoacetate13176-46-04-Bromo-3-oxo-butyric acid ethyl esterMFCD07783015Butanoic acid, 4-bromo-3-oxo-, ethyl esterethyl 4-bromo-3-oxobutyrateEthyl4-Bromo-3-oxobutanoate4-bromoacetoacetic acid ethyl esterethyl-4-bromoacetoacetate

Show more names

1KG,5KGEthyl 4-Vromoacetoacetate4-broMo ethyl acetoacetateEthyl 4-bromo-3-oxo-butyrate4-Bromo-3-oxobutanoic acid Et ester4-BroMo-3-oxo-butyric acid Methyl ester

ethyl gamma-bromoacetoacetateethyl alpha-bromoacetylacetateEthyl 4-bromo-3-oxobutanoate #4-bromo-acetoacetic acid ethyl esterCS-W001152Ethyl 4-bromo-3-oxo-butanoateethyl bromoacetoacetate4-Bromo-3-o

Database identifiers

CAS: 13176-46-0
PubChem CID: 575284
DTXSID: DTXSID20341720
EC Number: 806-757-0
Nikkaji: J1.584.265B

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 10
Formal charge: 0
Complexity: 133

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Boiling point: 231.6 °C · 231.6 °C
Density: 1.511 · 1.511
refractive index: 1.5281 · 1.5281 (estimate)
storage temp.: 2 · 2-8°C(protect from light)
pka: 9.56 · 9.56±0.46(Predicted)
form: liquid
color: Colourless
InChI: InChI=1S/C6H9BrO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3
InChIKey: MGDWUTQKXCZNAJ-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CC(=O)CBr
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
Hazard Codes: F
HS Code: 2918300090 · 2918300090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H227 (50%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.