3-Benzoylbenzoic acid

C14H10O3CAS 579-18-0226.23 g/mol

Open in Covalent MOL file
OOOH
Carboxylic acidKetone

Properties

Molecular formula
C14H10O3
Molar mass
226.23 g/mol
Exact mass
226.0630 Da
logP
2.62Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

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

Identifiers

CAS number
579-18-0
SMILES
C1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)C(=O)O
InChIKey
AXJXRLHTQQONQR-UHFFFAOYSA-N
InChI
InChI=1S/C14H10O3/c15-13(10-5-2-1-3-6-10)11-7-4-8-12(9-11)14(16)17/h1-9H,(H,16,17)

Weigh it out

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

Work with 3-Benzoylbenzoic 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

Isophthalic acid121-91-573 % similar 1,3-Dibenzoylbenzene3770-82-973 % similar [1,1′-Biphenyl]-3-carboxylic acid716-76-765 % similar 1,3,5-Tribenzoylbenzene25871-69-663 % similar Benzoic acid65-85-063 % similar 3-Phenoxybenzoic acid3739-38-661 % similar 3-Hydroxybenzophenone13020-57-059 % similar m-Toluic acid99-04-759 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Dithranol1143-38-0 Flurenol467-69-6 1,8,9-Anthracenetriol480-22-8 5-Phenoxy-1(3H)-isobenzofuranone57830-14-5 4-Benzoylbenzoic acid611-95-0 Xanthene-9-carboxylic acid82-07-5 2-Benzoylbenzoic acid85-52-9 Benzoic anhydride93-97-0

Elsewhere

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