3-(4-Chlorophenyl)propanoic acid

C₉H₉ClO₂CAS 2019-34-3184.62 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
logP: 2.36Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed87.2% of notifiers
H315 Causes skin irritation17% of notifiers
H318 Causes serious eye damage87.2% of notifiers
H319 Causes serious eye irritation12.8% of notifiers
H335 May cause respiratory irritation14.9% of notifiers

Aggregated from 47 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2019-34-3

SMILES

C1=CC(=CC=C1CCC(=O)O)Cl

InChIKey

BBSLOKZINKEUCR-UHFFFAOYSA-N

InChI

InChI=1S/C9H9ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)

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

Names and synonyms

1 names

Beta-(p-Chlorophenyl)propionic acid

Work with 3-(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

1,4-Benzenedipropanoic acid4251-21-276 % similar (4-Chlorophenyl)acetic acid1878-66-669 % similar 3-(3,4-Dichlorophenyl)propionic acid25173-68-664 % similar Phloretic acid501-97-363 % similar Phenylpropanoic acid501-52-062 % similar 3-(P-Tolyl)propionic acid1505-50-661 % similar 3-(4-Iodophenyl)propionic acid1643-29-461 % similar 3-(4-Bromophenyl)propionic acid1643-30-761 % 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-(3-Chlorophenyl)propanoic acid21640-48-2 2-Chloro-1-(4-methoxyphenyl)ethanone2196-99-8

Elsewhere

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