2-Bromo-3-methylbenzoic acid

C₈H₇BrO₂CAS 53663-39-1215.05 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: 135–137 °C
logP: 2.46Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation90% of notifiers

Aggregated from 10 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

53663-39-1

SMILES

Cc1cccc(C(=O)O)c1Br

InChIKey

LSRTWJCYIWGKCQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H7BrO2/c1-5-3-2-4-6(7(5)9)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

4 names

Benzoic acid, 2-bromo-3-methyl-
m-Toluic acid, 2-bromo-
2-Bromo-m-toluic acid
3-Methyl-2-bromobenzoic acid

Reactions

2-Bromo-3-methylbenzoic acid (m-Toluic acid, 2-bromo-)product

Work with 2-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

2,3-Dimethylbenzoic acid603-79-264 % similar 2-Iodo-3-methylbenzoic acid108078-14-462 % similar 3-Methylsalicylic acid83-40-962 % similar 2-Bromo-3-fluorobenzoic acid132715-69-660 % similar 2,2′-Dithiobis(3-methylbenzoic acid)13363-59-260 % similar 2-Amino-3-methylbenzoic acid4389-45-160 % similar Methyl 2-bromo-3-methylbenzoate131001-86-057 % similar 2,6-Dimethylbenzoic acid632-46-256 % 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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