chempirical

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

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)

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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-Dimethylbenzoic acid619-04-568 % similar 4-Bromo-1,3-benzenedicarboxylic acid6939-93-164 % similar 4-Bromo-3-methylbenzamide170229-98-862 % similar 4-Hydroxy-3-methylbenzoic acid499-76-362 % similar 4-Bromo-3-fluorobenzoic acid153556-42-460 % similar 4-Amino-3-methylbenzoic acid2486-70-660 % similar 3-Amino-4-bromobenzoic acid2840-29-160 % similar

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

Same formula

5′-Bromo-2′-hydroxyacetophenone1450-75-5 2-Bromophenylacetic acid18698-97-0 3-Bromophenylacetic acid1878-67-7 4-Bromophenylacetic acid1878-68-8 2-Bromo-1-(2-hydroxyphenyl)ethanone2491-36-3 2-Bromo-1-(3-hydroxyphenyl)ethanone2491-37-4 2-Bromo-1-(4-hydroxyphenyl)ethanone2491-38-5 5-Bromo-2-methoxybenzaldehyde25016-01-7

Elsewhere

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