Alpha-Bromo-2-chlorobenzeneacetic acid

C₈H₆BrClO₂CAS 29270-30-2249.49 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Carboxylic acid

Properties

Molecular formula: C₈H₆BrClO₂
Molar mass: 249.49 g/mol
Exact mass: 247.9240 Da
logP: 2.86Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation97.4% of notifiers
H319 Causes serious eye irritation97.4% of notifiers
H335 May cause respiratory irritation97.4% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

29270-30-2

SMILES

O=C(O)C(Br)c1ccccc1Cl

InChIKey

XHAPROULWZYBGA-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrClO2/c9-7(8(11)12)5-3-1-2-4-6(5)10/h1-4,7H,(H,11,12)

Weigh it out

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

Names and synonyms

8 names

α-Bromo-2-chlorobenzeneacetic acid
Benzeneacetic acid, α-bromo-2-chloro-
Acetic acid, bromo(o-chlorophenyl)-
(2-Chlorophenyl)bromoacetic acid
α-Bromo-(2-chlorophenyl)acetic acid
2-Bromo-2-(2-chlorophenyl)acetic acid
α-Bromo-α-(2-chlorophenyl)acetic acid
2-Bromo-2-(2′-chlorophenyl) acetic acid

Work with Alpha-Bromo-2-chlorobenzeneacetic 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.

Alpha-Bromo-2-chlorobenzeneacetic acid141109-25-3

Similar compounds

2-Chloromandelic acid10421-85-963 % similar (-)-2-Chloromandelic acid52950-18-263 % similar (S)-2-Chloromandelic acid52950-19-363 % similar 2-(2-Chlorophenyl)glycine141196-64-761 % similar (2S)-2-Amino-2-(2-chlorophenyl)acetic acid141315-50-661 % similar D-(+)-(2-Chlorophenyl)glycine86169-24-661 % similar 2-(2-Chlorophenyl)glycine88744-36-961 % similar Methyl α-bromo-2-chlorobenzeneacetate85259-19-456 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Bromo-2-chlorobenzoic acid methyl ester185312-82-7 Methyl 2-bromo-5-chlorobenzoate27007-53-0 Alpha-bromo-4-chlorophenylacetic acid3381-73-5 2-Bromo-4-chlorophenylacetic acid52864-56-9 2-Bromo-5-methoxybenzoyl chloride56658-04-9 Methyl 2-bromo-4-chlorobenzoate57381-62-1 3'-Bromo-5'-chloro-2'-hydroxyacetophenone59443-15-1

Elsewhere

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