chempirical

2-Bromo-4-methylbenzoic acid

C8H7BrO2CAS 7697-27-0215.05 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
141–142 °C
logP
2.46Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
7697-27-0
SMILES
Cc1ccc(C(=O)O)c(Br)c1
InChIKey
ZZYYOHPHSYCHQG-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)

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Names and synonyms

3 names
  • Benzoic acid, 2-bromo-4-methyl-
  • p-Toluic acid, 2-bromo-
  • NSC 16629

Work with 2-Bromo-4-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

4-Methylphthalic acid4316-23-868 % similar Bromoterephthalic acid586-35-664 % similar 2,4-Dibromobenzoic acid611-00-764 % similar 2,4-Dimethylbenzoic acid611-01-864 % similar 2-Amino-4-methylbenzoic acid2305-36-462 % similar 4-Methylsalicylic acid50-85-162 % similar 2-Bromo-4-fluorobenzoic acid1006-41-360 % similar 2,5-Dibromo-1,4-benzenedicarboxylic acid13731-82-360 % 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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