chempirical

4-Bromo-γ-oxobenzenebutanoic acid

C10H9BrO3CAS 6340-79-0257.08 g/mol

Open in Covalent MOL file
OHOOBr
Aryl halideCarboxylic acidKetone

Properties

Molecular formula
C10H9BrO3
Molar mass
257.08 g/mol
Exact mass
255.9735 Da
Melting point
140 °C
Boiling point
147–150 °C
logP
2.50Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
4

Identifiers

CAS number
6340-79-0
SMILES
O=C(O)CCC(=O)c1ccc(Br)cc1
InChIKey
ZODFRCZNTXLDDW-UHFFFAOYSA-N
InChI
InChI=1S/C10H9BrO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)

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

Names and synonyms

11 names
  • Benzenebutanoic acid, 4-bromo-γ-oxo-
  • Propionic acid, 3-(p-bromobenzoyl)-
  • 3-(p-Bromobenzoyl)propionic acid
  • p-Bromobenzoylpropionic acid
  • 3-(4-Bromobenzoyl)propanoic acid
  • β-(4-Bromobenzoyl)propionic acid
  • 3-(4-Bromobenzoyl)propionic acid
  • β-(4-Bromophenyl)propionic acid
  • NSC 51068
  • 4-(4-Bromophenyl)-4-oxobutyric acid
  • 4-(4-Bromophenyl)-4-oxobutanoic acid

Work with 4-Bromo-γ-oxobenzenebutanoic acid

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-(4-Fluorobenzoyl)propionic acid366-77-865 % similar 3-(4-Chlorobenzoyl)propionic acid3984-34-765 % similar 4-(4-Methylphenyl)-4-oxobutanoic acid4619-20-965 % similar Fenbufen36330-85-563 % similar 3-(4-Bromophenyl)propionic acid1643-30-761 % similar 4-Methoxy-γ-oxobenzenebutanoic acid3153-44-459 % similar 1-(4-Bromophenyl)-3-chloro-1-propanone31736-73-959 % similar 1-(4-Bromophenyl)-1-butanone4981-64-059 % similar

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

Elsewhere

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