4-Bromo-2-methylbenzoic acid

C₈H₇BrO₂CAS 68837-59-2215.05 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic 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 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed85.4% of notifiers
H315 Causes skin irritation18.8% of notifiers
H319 Causes serious eye irritation18.8% of notifiers
H335 May cause respiratory irritation14.6% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

5-Bromo-2-methylbenzoic acid79669-49-175 % similar 4-Bromophthalic acid6968-28-168 % similar 4-Hydroxy-2-methylbenzoic acid578-39-267 % similar 4-Bromo-2-iodobenzoic acid1133123-02-065 % similar 2-Methyl-1,4-benzenedicarboxylic acid5156-01-464 % similar 2,4-Dibromobenzoic acid611-00-764 % similar 2,4-Dimethylbenzoic acid611-01-864 % similar 4-Bromo-2-hydroxybenzoic acid1666-28-062 % 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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