2-(Bromomethyl)benzoic acid

C8H7BrO2CAS 786593-22-4215.05 g/mol

Open in Covalent MOL file
BrOOH
Alkyl halideCarboxylic acid

Properties

Molecular formula
C8H7BrO2
Molar mass
215.05 g/mol
Exact mass
213.9629 Da
logP
2.28Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Hazards

Danger
Corrosive (GHS05)

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number
786593-22-4
SMILES
C1=CC=C(C(=C1)CBr)C(=O)O
InChIKey
QSLMPDKYTNEMFQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2,(H,10,11)

Weigh it out

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Work with 2-(Bromomethyl)benzoic 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2-(Bromomethyl)benzoic acid7115-89-1

Similar compounds

2-Ethylbenzoic acid612-19-163 % similar 2-(Chloromethyl)benzoic acid85888-81-963 % similar 2-(2-Phenylethyl)benzoic acid4890-85-161 % similar Homophthalic acid89-51-061 % similar Phthalic acid88-99-359 % similar 2-(Cyanomethyl)benzoic acid6627-91-459 % similar Alpha-PhthaliMido-o-toluic acid53663-18-656 % similar 2-(Phenoxymethyl)benzoic acid724-98-156 % 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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