3-Benzoylbenzeneacetic acid

C₁₅H₁₂O₃CAS 22071-22-3240.26 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone

Properties

Molecular formula: C₁₅H₁₂O₃
Molar mass: 240.26 g/mol
Exact mass: 240.0786 Da
Melting point: 112–113 °C
logP: 2.54Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 4

Hazards

Danger

H301 Toxic if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers
H361 Suspected of damaging fertility or the unborn child50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

22071-22-3

SMILES

O=C(O)Cc1cccc(C(=O)c2ccccc2)c1

InChIKey

ALDSXDRDRWDASQ-UHFFFAOYSA-N

InChI

InChI=1S/C15H12O3/c16-14(17)10-11-5-4-8-13(9-11)15(18)12-6-2-1-3-7-12/h1-9H,10H2,(H,16,17)

Weigh it out

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

Names and synonyms

6 names

Benzeneacetic acid, 3-benzoyl-
RU 4462
(3-Benzoylphenyl)acetic acid
m-Benzoylphenylacetic acid
2-(3-Benzoylphenyl)acetic acid
Acetic acid, (m-benzoylphenyl)-

Work with 3-Benzoylbenzeneacetic 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

1,3-Benzenediacetic acid19806-17-866 % similar Phenylacetic acid103-82-263 % similar 3-Benzoylbenzyl bromide22071-24-559 % similar (3-Methylphenyl)acetic acid621-36-359 % similar 3-Phenoxyphenylacetic acid32852-81-659 % similar (3-Chlorophenyl)acetic acid1878-65-557 % similar 3-Fluorophenylacetic acid331-25-957 % similar 3'-Hydroxyphenylacetic acid621-37-457 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Flurenol-methyl ester1216-44-0 1-(2-Hydroxyphenyl)-3-phenyl-1,3-propanedione1469-94-9 2′-Hydroxyflavanone17348-76-4 1-[2-(Benzoyloxy)phenyl]ethanone4010-33-7 (±)-6-Hydroxyflavanone4250-77-5 Methyl o-benzoylbenzoate606-28-0 7-Hydroxyflavanone6515-36-2 4′-Hydroxyflavanone6515-37-3

Elsewhere

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