4-(Bromomethyl)benzoic acid

C8H7BrO2CAS 6232-88-8215.05 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
228–232 °C
logP
2.28Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number
6232-88-8
SMILES
O=C(O)c1ccc(CBr)cc1
InChIKey
CQQSQBRPAJSTFB-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)

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Names and synonyms

7 names
  • Benzoic acid, 4-(bromomethyl)-
  • p-Toluic acid, α-bromo-
  • p-(Bromomethyl)benzoic acid
  • α-Bromo-p-toluic acid
  • p-Carboxybenzyl bromide
  • 4-Carboxybenzyl bromide
  • NSC 56891

Work with 4-(Bromomethyl)benzoic 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

4-(2-Bromoethyl)benzoic acid52062-92-769 % similar Terephthalic acid100-21-063 % similar 3-(Bromomethyl)benzoic acid6515-58-863 % similar 4-(Hydroxymethyl)benzoic acid3006-96-062 % similar 4-Hydroxymethylbenzoic acid96937-45-062 % similar 4-(Chloromethyl)benzoic acid1642-81-560 % similar 4-(Aminomethyl)benzoic acid56-91-760 % similar 4-Ethylbenzoic acid619-64-760 % 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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