3-Bromo-4-methylbenzoic acid

C₈H₇BrO₂CAS 7697-26-9215.05 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: 209.5–210 °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 swallowed85.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.9% of notifiers

Aggregated from 47 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

7697-26-9

SMILES

Cc1ccc(C(=O)O)cc1Br

InChIKey

ZFJOMUKPDWNRFI-UHFFFAOYSA-N

InChI

InChI=1S/C8H7BrO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)

Weigh it out

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

Names and synonyms

6 names

Benzoic acid, 3-bromo-4-methyl-
p-Toluic acid, 3-bromo-
4-Methyl-3-bromobenzoic acid
3-Bromo-p-toluic acid
NSC 243715
3-Bromo-4-methylbenzenecarboxylic acid

Work with 3-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-Bromo-3-methylbenzoic acid7697-28-175 % similar 3,4-Dimethylbenzoic acid619-04-568 % similar Bromoterephthalic acid586-35-664 % similar 3-Bromo-4-hydroxybenzoic acid14348-41-562 % similar 3-Hydroxy-4-methylbenzoic acid586-30-162 % similar 3-Iodo-4-methylbenzoic acid82998-57-062 % similar 3,5-Dibromo-4-methylbenzoic acid67973-32-461 % similar 3-Amino-4-methylbenzoic acid2458-12-060 % 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-1-(2-hydroxyphenyl)ethanone2491-36-3 2-Bromo-1-(3-hydroxyphenyl)ethanone2491-37-4 2-Bromo-1-(4-hydroxyphenyl)ethanone2491-38-5

Elsewhere

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