4-Bromophenylacetic acid

C₈H₇BrO₂CAS 1878-68-8215.05 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: 116 °C
logP: 2.08Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed83.7% of notifiers
H315 Causes skin irritation20.4% of notifiers
H319 Causes serious eye irritation20.4% of notifiers
H335 May cause respiratory irritation18.4% of notifiers

Aggregated from 49 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

1878-68-8

SMILES

O=C(O)Cc1ccc(Br)cc1

InChIKey

QOWSWEBLNVACCL-UHFFFAOYSA-N

InChI

InChI=1S/C8H7BrO2/c9-7-3-1-6(2-4-7)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

7 names

Benzeneacetic acid, 4-bromo-
Acetic acid, (p-bromophenyl)-
4-Bromobenzeneacetic acid
(4-Bromophenyl)acetic acid
(p-Bromophenyl)acetic acid
2-(4-Bromophenyl)acetic acid
NSC 14358

Work with 4-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

1,4-Benzenediacetic acid7325-46-475 % similar 3-(4-Bromophenyl)propionic acid1643-30-769 % similar 4-Hydroxyphenylacetic acid156-38-768 % similar 4-(Bromomethyl)phenylacetic acid13737-36-566 % similar 4-(4-Bromophenyl)butanoic acid35656-89-465 % similar 4-(Hydroxymethyl)phenylacetic acid73401-74-862 % similar Phenylacetic acid103-82-261 % similar 2-(5-Bromopyridin-2-yl)acetic acid192642-85-661 % 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 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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