DL-2-(4-chlorophenyl)propanoic acid

C₉H₉ClO₂CAS 938-95-4184.62 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₉H₉ClO₂
Molar mass: 184.62 g/mol
Exact mass: 184.0291 Da
Melting point: 58–58.5 °C
logP: 2.53Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed88.6% of notifiers
H317 May cause an allergic skin reaction90.9% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P272, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number

938-95-4

SMILES

CC(C(=O)O)c1ccc(Cl)cc1

InChIKey

YOZILQVNIWNPFP-UHFFFAOYSA-N

InChI

InChI=1S/C9H9ClO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H,11,12)

Weigh it out

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

Names and synonyms

10 names

4-Chloro-α-methylbenzeneacetic acid
Benzeneacetic acid, 4-chloro-α-methyl-
Hydratropic acid, p-chloro-
2-(4-Chlorophenyl)propionic acid
2-(p-Chlorophenyl)propionic acid
p-Chloro-α-methylphenylacetic acid
2-(4-Chlorophenyl)propanoic acid
(±)-2-(p-Chlorophenyl)propionic acid
(±)-2-(4-Chlorophenyl)propionic acid
4-Chloro-α-methylphenylacetic acid

Work with DL-2-(4-chlorophenyl)propanoic 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

2-(4-Hydroxyphenyl)propionic acid938-96-568 % similar 2-(4-Chlorophenyl)-3-methylbutyric acid2012-74-067 % similar 2-(4-Tolyl)propanoic acid938-94-366 % similar 2-Phenylpropionic acid492-37-565 % similar (+)-2-Phenylpropionic acid7782-24-365 % similar (-)-2-Phenylpropionic acid7782-26-565 % similar α-Methyl[1,1′-biphenyl]-4-acetic acid6341-72-662 % similar (R)-2-(4-Chlorophenyl)-2-hydroxyethanoic acid32189-36-961 % similar

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

Same formula

Ethyl m-chlorobenzoate1128-76-3 2-Phenoxypropanoyl chloride122-35-0 Phenylmethyl 2-chloroacetate140-18-1 4-Ethoxybenzoyl chloride16331-46-7 3-(2-Chlorophenyl)propionic acid1643-28-3 Benzyloxyacetyl chloride19810-31-2 3-(4-Chlorophenyl)propanoic acid2019-34-3 3-(3-Chlorophenyl)propanoic acid21640-48-2

Elsewhere

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