chempirical

Bromo(phenyl)acetic acid

C8H7BrO2CAS 4870-65-9215.05 g/mol

Open in Covalent MOL file
OHOBr
Alkyl halideCarboxylic acid

Properties

Molecular formula
C8H7BrO2
Molar mass
215.05 g/mol
Exact mass
213.9629 Da
Melting point
87 °C
Boiling point
120–121 °C (at 0.02 Torr)
logP
2.21Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, P501

Identifiers

CAS number
4870-65-9
SMILES
O=C(O)C(Br)c1ccccc1
InChIKey
WAKFRZBXTKUFIW-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)

Weigh it out

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

Names and synonyms

12 names
  • Bromophenylacetic acid
  • Benzeneacetic acid, α-bromo-
  • Acetic acid, bromophenyl-
  • α-Bromobenzeneacetic acid
  • α-Bromophenylacetic acid
  • 2-Bromo-2-phenylacetic acid
  • α-Bromo-α-phenylacetic acid
  • (±)-α-Bromobenzeneacetic acid
  • DL-α-Bromophenylacetic acid
  • (±)-α-Bromophenylacetic acid
  • NSC 59241
  • (RS)-2-Bromo-2-phenylacetic acid

Work with Bromo(phenyl)acetic 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

Alpha-bromo-4-chlorophenylacetic acid3381-73-565 % similar Diphenylacetic acid117-34-061 % similar Phenylmalonic acid2613-89-061 % similar 2,3-Dibromo-3-phenylpropanoic acid6286-30-259 % similar (S)-Mandelic acid17199-29-057 % similar Chloro(phenyl)acetic acid4755-72-057 % similar (-)-Mandelic acid611-71-257 % similar Mandelic acid611-72-357 % similar

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

Same formula

5′-Bromo-2′-hydroxyacetophenone1450-75-5 1-(3-Bromo-2-hydroxyphenyl)ethanone1836-05-1 2-Bromophenylacetic acid18698-97-0 3-Bromophenylacetic acid1878-67-7 4-Bromophenylacetic acid1878-68-8 2-Bromo-2'-hydroxyacetophenone2491-36-3 2-Bromo-1-(3-hydroxyphenyl)ethanone2491-37-4 2-Bromo-1-(4-hydroxyphenyl)ethanone2491-38-5

Elsewhere

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