2-(4-Chlorobenzoyl)benzoic acid

C₁₄H₉ClO₃CAS 85-56-3260.67 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ketone

Properties

Molecular formula: C₁₄H₉ClO₃
Molar mass: 260.67 g/mol
Exact mass: 260.0240 Da
Melting point: 164–165 °C
logP: 3.27Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed60.5% of notifiers
H315 Causes skin irritation98.2% of notifiers
H319 Causes serious eye irritation98.2% of notifiers
H335 May cause respiratory irritation97.4% of notifiers

Aggregated from 114 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

85-56-3

SMILES

O=C(O)c1ccccc1C(=O)c1ccc(Cl)cc1

InChIKey

YWECCEXWKFHHQJ-UHFFFAOYSA-N

InChI

InChI=1S/C14H9ClO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)

Weigh it out

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

Names and synonyms

9 names

Benzoic acid, 2-(4-chlorobenzoyl)-
Benzoic acid, o-(p-chlorobenzoyl)-
o-(p-Chlorobenzoyl)benzoic acid
2-(p-Chlorobenzoyl)benzoic acid
o-(4-Chlorobenzoyl)benzoic acid
4-Chlorobenzophenone-2′-carboxylic acid
NSC 7825
2-(4′-Chlorobenzoyl)benzoic acid
2-(4'-Chlorobenzoyl)benzoic acid

Work with 2-(4-Chlorobenzoyl)benzoic 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-Benzoylbenzoic acid85-52-972 % similar 2-(4-Hydroxybenzoyl)benzoic acid85-57-469 % similar 2-(4-Fluorobenzoyl)benzoic acid7649-92-567 % similar 2-(4-Methylbenzoyl)benzoic acid85-55-267 % similar 2,4'-Dichlorobenzophenone85-29-063 % similar 2-(4-Methoxybenzoyl)benzoic acid1151-15-162 % similar 2-(3-Amino-4-chlorobenzoyl)benzoic acid118-04-761 % similar 2-Amino-4′-chlorobenzophenone2894-51-159 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Chlorflurenol2464-37-1

Elsewhere

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