4-(4-cyanophenyl)benzoic acid

• ChemBase ID: 40274
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: C(=O)(c1ccc(c2ccc(cc2)C#N)cc1)O
• Canonical SMILES: N#Cc1ccc(cc1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H9NO2/c15-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)14(16)17/h1-8H,(H,16,17)
• InChIKey: KBNUZLPQQMVGPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyanophenyl)benzoic acid
• IUPAC Traditional name: 4-(4-cyanophenyl)benzoic acid
• Synonyms: 4'-Cyano[1,1'-biphenyl]-4-carboxylic acid

Database IDs

• CAS Number: 5728-46-1
• MDL Number: MFCD00438676
• PubChem SID: 162045037
• PubChem CID: 2757954

CALCULATED PROPERTIES

• Acid pKa: 4.0681124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6899425
• LogD (pH = 7.4): 0.015440995
• Log P: 3.1341503
• Molar Refractivity: 64.172 cm^3
• Polarizability: 25.444452 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 266 °C; 263-266°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%