3-Bromophenylacetic acid

C₈H₇BrO₂CAS 1878-67-7215.05 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: 100–102 °C
logP: 2.08Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage16.7% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

1878-67-7

SMILES

O=C(O)Cc1cccc(Br)c1

InChIKey

KYNNBXCGXUOREX-UHFFFAOYSA-N

InChI

InChI=1S/C8H7BrO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)

Weigh it out

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

Names and synonyms

6 names

Benzeneacetic acid, 3-bromo-
Acetic acid, (m-bromophenyl)-
3-Bromobenzeneacetic acid
(m-Bromophenyl)acetic acid
2-(3-Bromophenyl)acetic acid
(3-Bromophenyl)acetic acid

Work with 3-Bromophenylacetic 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

1,3-Benzenediacetic acid19806-17-872 % similar 3-(3-Bromophenyl)propionic acid42287-90-171 % similar (3-Chlorophenyl)acetic acid1878-65-562 % similar 3-Fluorophenylacetic acid331-25-962 % similar 3'-Hydroxyphenylacetic acid621-37-462 % similar (3-Aminophenyl)acetic acid14338-36-460 % similar 3-Iodophenylacetic acid1878-69-960 % similar 1-(3-Bromophenyl)propan-2-one21906-32-160 % 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 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 5-Bromo-2-methoxybenzaldehyde25016-01-7

Elsewhere

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