chempirical

4-(Bromomethyl)phenylacetic acid

C9H9BrO2CAS 13737-36-5229.07 g/mol

Open in Covalent MOL file
OHOBr
Alkyl halideCarboxylic acid

Properties

Molecular formula
C9H9BrO2
Molar mass
229.07 g/mol
Exact mass
227.9786 Da
Melting point
180 °C
logP
2.21Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3

Identifiers

CAS number
13737-36-5
SMILES
O=C(O)Cc1ccc(CBr)cc1
InChIKey
WCOCCXZFEJGHTC-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5-6H2,(H,11,12)

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Names and synonyms

5 names
  • Benzeneacetic acid, 4-(bromomethyl)-
  • Acetic acid, (α-bromo-p-tolyl)-
  • 4-(Bromomethyl)benzeneacetic acid
  • p-(Bromomethyl)phenylacetic acid
  • 2-[4-(Bromomethyl)phenyl]acetic acid

Work with 4-(Bromomethyl)phenylacetic 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-Benzenediacetic acid7325-46-475 % similar 4-Bromophenylacetic acid1878-68-866 % similar 4-Hydroxyphenylacetic acid156-38-762 % similar Phenylacetic acid103-82-261 % similar 4-Iodophenylacetic acid1798-06-760 % similar (4-Chlorophenyl)acetic acid1878-66-660 % similar 4-Mercaptophenylacetic acid39161-84-760 % similar (4-Fluorophenyl)acetic acid405-50-560 % 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 Methyl 2-(3-bromophenyl)acetate150529-73-0 3-(4-Bromophenyl)propionic acid1643-30-7 2-(3-Bromophenyl)-1,3-dioxolane17789-14-9 2-(Bromomethyl)-1,4-benzodioxane2164-34-3

Elsewhere

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