chempirical

3-(4-Bromophenyl)propionic acid

C9H9BrO2CAS 1643-30-7229.07 g/mol

Open in Covalent MOL file
OHOBr
Aryl halideCarboxylic acid

Properties

Molecular formula
C9H9BrO2
Molar mass
229.07 g/mol
Exact mass
227.9786 Da
Melting point
135 °C
logP
2.47Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3

Identifiers

CAS number
1643-30-7
SMILES
O=C(O)CCc1ccc(Br)cc1
InChIKey
NCSTWHYWOVZDOC-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)

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

Names and synonyms

6 names
  • Benzenepropanoic acid, 4-bromo-
  • Hydrocinnamic acid, p-bromo-
  • 4-Bromobenzenepropanoic acid
  • 4-Bromohydrocinnamic acid
  • 3-(4-Bromophenyl)propanoic acid
  • 4-Bromobenzenepropionic acid

Work with 3-(4-Bromophenyl)propionic 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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,4-Benzenedipropanoic acid4251-21-276 % similar 4-Bromophenylacetic acid1878-68-869 % similar Phloretic acid501-97-369 % similar 3-(3-Bromophenyl)propionic acid42287-90-167 % similar 3-(4-Methylphenyl)propionic acid1505-50-661 % similar 3-(4-Aminophenyl)propionic acid2393-17-161 % similar 4-Bromo-γ-oxobenzenebutanoic acid6340-79-061 % similar 2-(4-Bromophenoxy)acetic acid1878-91-758 % similar

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

Same formula

Methyl 3-bromo-4-methylbenzoate104901-43-1 2-(4-Bromophenyl)-1,3-dioxolane10602-01-4 Methyl 3-(bromomethyl)benzoate1129-28-8 Methyl 2-bromo-3-methylbenzoate131001-86-0 4-(Bromomethyl)phenylacetic acid13737-36-5 Methyl 4-bromo-3-methylbenzoate148547-19-7 Methyl 2-(3-bromophenyl)acetate150529-73-0 3-(2-Bromophenyl)propionic acid15115-58-9

Elsewhere

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