chempirical

3-(3-Bromo-phenyl)-3-oxo-propionic acid ethyl ester

C11H11BrO3CAS 21575-91-7271.11 g/mol

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OOOBr
Aryl halideEsterKetone

Properties

Molecular formula
C11H11BrO3
Molar mass
271.11 g/mol
Exact mass
269.9892 Da
logP
2.59Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Identifiers

CAS number
21575-91-7
SMILES
CCOC(=O)CC(=O)C1=CC(=CC=C1)Br
InChIKey
JSVMCOQPWKQNGU-UHFFFAOYSA-N
InChI
InChI=1S/C11H11BrO3/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3

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Names and synonyms

1 names
  • Benzenepropanoic acid, 3-bromo-3-oxo-, ethyl ester

Work with 3-(3-Bromo-phenyl)-3-oxo-propionic acid ethyl ester

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 benzoylacetate94-02-068 % similar Ethyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate1717-42-664 % similar Ethyl 3-bromobenzoate24398-88-763 % similar Ethyl 3-nitro-β-oxobenzenepropanoate52119-38-762 % similar 1-(3-Bromophenyl)-1-propanone19829-31-359 % similar Ethyl 3-(4-pyridyl)-3-oxopropionate26377-17-357 % similar Ethyl 4-fluoro-β-oxobenzenepropanoate1999-00-456 % similar Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-655 % similar

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

Same formula

Ethyl 4-bromo-β-oxobenzenepropanoate26510-95-2

Elsewhere

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