chempirical

4-Bromo-2-methylbenzoic acid

C8H7BrO2CAS 68837-59-2215.05 g/mol

Open in Covalent MOL file
BrOHO
Aryl halideCarboxylic acid

Properties

Molecular formula
C8H7BrO2
Molar mass
215.05 g/mol
Exact mass
213.9629 Da
Melting point
181–182 °C
logP
2.46Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
68837-59-2
SMILES
Cc1cc(Br)ccc1C(=O)O
InChIKey
RVCJOGNLYVNRDN-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)

Weigh it out

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

Names and synonyms

5 names
  • Benzoic acid, 4-bromo-2-methyl-
  • NSC 243710
  • o-Toluic acid, 4-bromo-
  • 4-Bromo-o-toluic acid
  • 2-Methyl-4-bromobenzoic acid

Work with 4-Bromo-2-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-Bromophthalic acid6968-28-168 % similar 4-Hydroxy-2-methylbenzoic acid578-39-267 % similar 4-Bromo-2-iodobenzoic acid1133123-02-065 % similar 2,4-Dibromobenzoic acid611-00-764 % similar 2,4-Dimethylbenzoic acid611-01-864 % similar 2-Amino-4-bromobenzoic acid20776-50-562 % similar 4-Bromo-2-fluorobenzoic acid112704-79-760 % similar 4-Amino-2-methylbenzoic acid2486-75-160 % 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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