3-(4-cyanophenyl)benzoic acid

• ChemBase ID: 89589
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: OC(=O)c1cc(ccc1)c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H9NO2/c15-9-10-4-6-11(7-5-10)12-2-1-3-13(8-12)14(16)17/h1-8H,(H,16,17)
• InChIKey: WLUGFHVTVXLVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-cyanophenyl)benzoic acid
• IUPAC Traditional name: 3-(4-cyanophenyl)benzoic acid
• Synonyms: 3-(4-Cyanophenyl)benzoic acid; 4-(3-Carboxyphenyl)benzonitrile; 3-Carboxy-4'-cyanobiphenyl; 4'-Cyano-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• CAS Number: 149506-93-4
• PubChem SID: 162076462
• PubChem CID: 2757953

CALCULATED PROPERTIES

• Acid pKa: 3.9984365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6231674
• LogD (pH = 7.4): -0.02581584
• Log P: 3.1341503
• Molar Refractivity: 64.172 cm^3
• Polarizability: 25.443745 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant