5-Bromo-2-methylbenzoic acid

C8H7BrO2CAS 79669-49-1215.05 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
logP
2.46Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
79669-49-1
SMILES
CC1=C(C=C(C=C1)Br)C(=O)O
InChIKey
SEENCYZQHCUTSB-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)

Weigh it out

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Work with 5-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-Bromo-2-methylbenzoic acid68837-59-275 % similar 4-Bromophthalic acid6968-28-168 % similar 5-Hydroxy-2-methylbenzoic acid578-22-367 % similar 5-Bromo-2-iodobenzoic acid21740-00-165 % similar 2,5-Dibromobenzoic acid610-71-964 % similar 2,5-Dimethylbenzoic acid610-72-064 % similar 5-Iodo-2-methylbenzoic acid54811-38-062 % similar 5-Bromosalicylic acid89-55-462 % 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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