chempirical

Ethyl 4-bromo-β-oxobenzenepropanoate

C11H11BrO3CAS 26510-95-2271.11 g/mol

Open in Covalent MOL file
OOOBr
Aryl halideEsterKetone

Properties

Molecular formula
C11H11BrO3
Molar mass
271.11 g/mol
Exact mass
269.9892 Da
Boiling point
129–131 °C (at 0.6 Torr)
logP
2.58Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Identifiers

CAS number
26510-95-2
SMILES
CCOC(=O)CC(=O)c1ccc(Br)cc1
InChIKey
PBDYXCKRDRCJDC-UHFFFAOYSA-N
InChI
InChI=1S/C11H11BrO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3

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Names and synonyms

9 names
  • Benzenepropanoic acid, 4-bromo-β-oxo-, ethyl ester
  • Acetic acid, (p-bromobenzoyl)-, ethyl ester
  • Ethyl (4-bromobenzoyl)acetate
  • Ethyl (p-bromobenzoyl)acetate
  • Ethyl 3-(4-bromophenyl)-3-oxo-propanoate
  • Ethyl 2-(4-bromobenzoyl)acetate
  • 3-(4-Bromophenyl)-3-oxopropanoic acid ethyl ester
  • (4-Bromobenzoyl)acetic acid ethyl ester
  • Ethyl 3-oxo-3-(4-bromophenyl)propanoate

Work with Ethyl 4-bromo-β-oxobenzenepropanoate

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

Ethyl benzoylacetate94-02-069 % similar Ethyl 4-fluoro-β-oxobenzenepropanoate1999-00-468 % similar Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-667 % similar Ethyl 3-(4-pyridyl)-3-oxopropionate26377-17-366 % similar Ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate101498-88-865 % similar Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate106263-53-063 % similar Ethyl 2-(4-bromophenyl)acetate14062-25-061 % similar Ethyl (4-nitrobenzoyl)acetate838-57-360 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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