Ethyl 4-bromoacetoacetate

C₆H₉BrO₃CAS 13176-46-0209.04 g/mol

Open in Covalent MOL file

Alkyl halide Ester Ketone

Properties

Molecular formula: C₆H₉BrO₃
Molar mass: 209.04 g/mol
Exact mass: 207.9735 Da
logP: 0.90Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Warning

H227 Combustible liquid50% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number

13176-46-0

SMILES

CCOC(=O)CC(=O)CBr

InChIKey

MGDWUTQKXCZNAJ-UHFFFAOYSA-N

InChI

InChI=1S/C6H9BrO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

Ethyl 4-bromo-3-oxobutanoate

Work with Ethyl 4-bromoacetoacetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Diethyl 1,3-acetonedicarboxylate105-50-073 % similar Ethyl bromoacetate105-36-267 % similar Ethyl 3-oxopentanoate4949-44-466 % similar Diethyl malonate105-53-362 % similar Ethyl 3-oxohexanoate3249-68-161 % similar Ethyl 4-chloroacetoacetate638-07-361 % similar Ethyl 4-methoxy-3-oxobutanoate66762-68-359 % similar Diethyl γ-ketopimelate6317-49-353 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(Acetyloxy)-2-methylpropanoyl bromide40635-67-4

Elsewhere

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