2-(4-Chlorophenyl)-3-methylbutyric acid

C11H13ClO2CAS 2012-74-0212.67 g/mol

Open in Covalent MOL file
OOHCl
Aryl halideCarboxylic acid

Properties

Molecular formula
C11H13ClO2
Molar mass
212.67 g/mol
Exact mass
212.0604 Da
Melting point
89–90 °C
logP
3.16Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 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
2012-74-0
SMILES
CC(C)C(C(=O)O)c1ccc(Cl)cc1
InChIKey
VTJMSIIXXKNIDJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)

Weigh it out

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

Names and synonyms

19 names · show all
  • Benzeneacetic acid, 4-chloro-α-(1-methylethyl)-
  • Butyric acid, 2-(p-chlorophenyl)-3-methyl-
  • 4-Chloro-α-(1-methylethyl)benzeneacetic acid
  • 4-Chloro-α-isopropylphenylacetic acid
  • 2-(p-Chlorophenyl)-3-methylbutyric acid
  • 2-(4-Chlorophenyl)isovaleric acid
  • 2-(4-Chlorophenyl)-3-methylbutanoic acid
  • 4-Chloro-α-isopropylbenzeneacetic acid
  • (±)-2-(p-Chlorophenyl)-3-methylbutyric acid
  • (±)-α-Isopropyl-4-chlorophenylacetic acid
  • (±)-2-(4-Chlorophenyl)-3-methylbutanoic acid
  • (±)-2-(4-Chlorophenyl)isovaleric acid
  • Dl-2-(4-Chlorophenyl)-3-methylbutyric acid
  • (RS)-2-(4-Chlorophenyl)-3-methylbutyric acid
  • (±)-2-(4-Chlorophenyl)-3-methylbutyric acid
  • Racemic fenvaleric acid
  • (±)-Fenvaleric acid
  • (RS)-Fenvaleric acid
  • Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-

Work with 2-(4-Chlorophenyl)-3-methylbutyric 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

3-Methyl-2-phenylbutanoic acid3508-94-969 % similar DL-2-(4-chlorophenyl)propanoic acid938-95-467 % similar (R)-2-(4-Chlorophenyl)-2-hydroxyethanoic acid32189-36-959 % similar 4-Chloromandelic acid492-86-459 % similar 4-Chloromandelic acid7138-34-359 % similar Alpha-bromo-4-chlorophenylacetic acid3381-73-557 % similar α-Amino-4-chlorobenzeneacetic acid6212-33-557 % similar (2S)-2-Amino-2-(4-chlorophenyl)acetic acid67336-19-057 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Butoxybenzoyl chloride33863-86-4 4-Chloro-1-(4-methoxyphenyl)-1-butanone40877-19-8 4-Chlorobutyl benzoate946-02-1

Elsewhere

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