3-[(4-cyanophenyl)amino]benzoic acid

• ChemBase ID: 276739
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: C(=O)(c1cc(Nc2ccc(C#N)cc2)ccc1)O
• Canonical SMILES: N#Cc1ccc(cc1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H10N2O2/c15-9-10-4-6-12(7-5-10)16-13-3-1-2-11(8-13)14(17)18/h1-8,16H,(H,17,18)
• InChIKey: LLUKARNPQUWMMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-cyanophenyl)amino]benzoic acid
• IUPAC Traditional name: 3-[(4-cyanophenyl)amino]benzoic acid
• Synonyms: 3-[(4-cyanophenyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD11550349
• PubChem SID: 164332649
• PubChem CID: 43358929

CALCULATED PROPERTIES

• Acid pKa: 4.7479014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1047108
• LogD (pH = 7.4): 0.32787225
• Log P: 2.9268508
• Molar Refractivity: 67.522 cm^3
• Polarizability: 25.211226 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 3.619

Product Information

• Purity: 95%