4-Bromo-3-methylbenzoic acid

C8H7BrO2CAS 7697-28-1215.05 g/mol

Open in Covalent MOL file
OOHBr
Aryl halideCarboxylic acid

Properties

Molecular formula
C8H7BrO2
Molar mass
215.05 g/mol
Exact mass
213.9629 Da
Melting point
212–212.5 °C
logP
2.46Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 77 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
7697-28-1
SMILES
Cc1cc(C(=O)O)ccc1Br
InChIKey
KWVXDZLVCISXIB-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)

Weigh it out

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Names and synonyms

3 names
  • Benzoic acid, 4-bromo-3-methyl-
  • m-Toluic acid, 4-bromo-
  • 3-Methyl-4-bromobenzoic acid

Work with 4-Bromo-3-methylbenzoic 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

3-Bromo-4-methylbenzoic acid7697-26-975 % similar 3,4-Dibromobenzoic acid619-03-468 % similar 3,4-Dimethylbenzoic acid619-04-568 % similar 2-Methyl-1,4-benzenedicarboxylic acid5156-01-464 % similar 4-Bromo-1,3-benzenedicarboxylic acid6939-93-164 % similar 4-Bromo-3-hydroxybenzoic acid14348-38-062 % similar 4-Bromo-3-methylbenzamide170229-98-862 % similar 4-Hydroxy-3-methylbenzoic acid499-76-362 % 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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