chempirical

Ethyl 4-bromoacetoacetate

C6H9BrO3CAS 13176-46-0209.04 g/mol

Open in Covalent MOL file
OOOBr
Alkyl halideEsterKetone

Properties

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

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

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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 Monoethyl malonate1071-46-150 % similar Ethyl 3-chloro-3-oxopropanoate36239-09-550 % 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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