4-[(4-chlorophenyl)amino]benzonitrile

• ChemBase ID: 241717
• Molecular Formular: C13H9ClN2
• Molecular Mass: 228.67696
• Monoisotopic Mass: 228.04542598
• SMILES: N#Cc1ccc(Nc2ccc(Cl)cc2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C13H9ClN2/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8,16H
• InChIKey: QCEHPNVCTKDDIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)amino]benzonitrile
• IUPAC Traditional name: 4-[(4-chlorophenyl)amino]benzonitrile
• Synonyms: 4-[(4-chlorophenyl)amino]benzonitrile

Database IDs

• MDL Number: MFCD11125897
• PubChem SID: 164297627
• PubChem CID: 30052122

CALCULATED PROPERTIES

• Acid pKa: 18.047565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8733125
• LogD (pH = 7.4): 3.8733125
• Log P: 3.8733125
• Molar Refractivity: 65.0706 cm^3
• Polarizability: 24.739061 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 4.574

Product Information

• Purity: 95%