3-(4-Chlorobenzoyl)propionic acid

C₁₀H₉ClO₃CAS 3984-34-7212.63 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ketone

Properties

Molecular formula: C₁₀H₉ClO₃
Molar mass: 212.63 g/mol
Exact mass: 212.0240 Da
Melting point: 131 °C
logP: 2.39Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed16.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 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

3984-34-7

SMILES

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

InChIKey

AHVASTJJVAYFPY-UHFFFAOYSA-N

InChI

InChI=1S/C10H9ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)

Weigh it out

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

Names and synonyms

12 names

Benzenebutanoic acid, 4-chloro-γ-oxo-
Propionic acid, 3-(p-chlorobenzoyl)-
4-Chloro-γ-oxobenzenebutanoic acid
3-(p-Chlorobenzoyl)propionic acid
β-(p-Chlorobenzoyl)propionic acid
β-(4-Chlorobenzoyl)propionic acid
4-Oxo-4-(4-chlorophenyl)butanoic acid
4-(4-Chlorophenyl)-4-oxobutyric acid
β-(4-Chlorophenyl)propionic acid
NSC 5137
4-(4-Chlorophenyl)-4-oxobutanoic acid
3-(4-Chlorobenzoyl)propanoic acid

Work with 3-(4-Chlorobenzoyl)propionic 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-Benzoylpropionic acid2051-95-866 % similar 3-(4-Fluorobenzoyl)propionic acid366-77-865 % similar 4-(4-Methylphenyl)-4-oxobutanoic acid4619-20-965 % similar 4-Bromo-γ-oxobenzenebutanoic acid6340-79-065 % similar Fenbufen36330-85-563 % similar 3-(4-Ethylbenzoyl)propionic acid49594-75-461 % similar 3-(4-Chlorophenyl)propanoic acid2019-34-361 % similar 3,4′-Dichloropropiophenone3946-29-061 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(Chloroformyl)benzyl acetate1638-63-7 3-(Acetyloxy)-2-methylbenzoyl chloride167678-46-8 Ethyl 4-chlorobenzoylformate34966-48-8 Ethyl 3-chlorobenzoylformate62123-73-3

Elsewhere

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