2-(2-cyanophenyl)benzoic acid

• ChemBase ID: 249345
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: c1(c(C(=O)O)cccc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccccc1C(=O)O
• InChI: InChI=1S/C14H9NO2/c15-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14(16)17/h1-8H,(H,16,17)
• InChIKey: SSRWCQMTMKFPAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyanophenyl)benzoic acid
• IUPAC Traditional name: 2-(2-cyanophenyl)benzoic acid
• Synonyms: 2'-cyano-1,1'-biphenyl-2-carboxylic acid

Database IDs

• CAS Number: 57743-13-2
• MDL Number: MFCD00512056
• PubChem SID: 164305255
• PubChem CID: 231613

CALCULATED PROPERTIES

• Acid pKa: 3.6202013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.258284
• LogD (pH = 7.4): -0.20173264
• Log P: 3.1341503
• Molar Refractivity: 64.172 cm^3
• Polarizability: 25.453478 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.372

Product Information

• Purity: 95%