chempirical

[1,1′-Biphenyl]-3-carboxylic acid

C13H10O2CAS 716-76-7198.22 g/mol

Open in Covalent MOL file
OHO
Carboxylic acid

Properties

Molecular formula
C13H10O2
Molar mass
198.22 g/mol
Exact mass
198.0681 Da
Melting point
183 °C
Boiling point
107 °C (at 2 Torr)
logP
3.05Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Identifiers

CAS number
716-76-7
SMILES
O=C(O)c1cccc(-c2ccccc2)c1
InChIKey
XNLWJFYYOIRPIO-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,14,15)

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Names and synonyms

7 names
  • 3-Biphenylcarboxylic acid
  • Benzoic acid, m-phenyl-
  • 3-Phenylbenzoic acid
  • m-Phenylbenzoic acid
  • NSC 178898
  • NSC 408030
  • 1-Carboxy-3-phenylbenzene

Work with [1,1′-Biphenyl]-3-carboxylic 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

4′-Fluoro[1,1′-biphenyl]-3-carboxylic acid10540-39-372 % similar 3′-Fluoro[1,1′-biphenyl]-3-carboxylic acid168619-04-371 % similar 3′-Chloro[1,1′-biphenyl]-3-carboxylic acid168619-06-571 % similar Isophthalic acid121-91-569 % similar [1,1′-Biphenyl]-4-carboxylic acid92-92-268 % similar Benzoic acid65-85-065 % similar 2'-Fluorobiphenyl-3-carboxylic acid103978-23-063 % similar 3-Phenoxybenzoic acid3739-38-663 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Hydroxybenzophenone1137-42-4 2-Hydroxybenzophenone117-99-7 3-Hydroxybenzophenone13020-57-0 3-(1-Naphthalenyl)-2-propenoic acid13026-12-5 2-Phenoxybenzaldehyde19434-34-5 3-Phenoxybenzaldehyde39515-51-0 4-Phenoxybenzaldehyde67-36-7 Xanthydrol90-46-0

Elsewhere

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