4-[(4-chloro-2-methylphenyl)amino]benzonitrile

• ChemBase ID: 246206
• Molecular Formular: C14H11ClN2
• Molecular Mass: 242.70354
• Monoisotopic Mass: 242.06107604
• SMILES: N#Cc1ccc(Nc2c(cc(cc2)Cl)C)cc1
• Canonical SMILES: N#Cc1ccc(cc1)Nc1ccc(cc1C)Cl
• InChI: InChI=1S/C14H11ClN2/c1-10-8-12(15)4-7-14(10)17-13-5-2-11(9-16)3-6-13/h2-8,17H,1H3
• InChIKey: CAIDMXVMIACSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chloro-2-methylphenyl)amino]benzonitrile
• IUPAC Traditional name: 4-[(4-chloro-2-methylphenyl)amino]benzonitrile
• Synonyms: 4-[(4-chloro-2-methylphenyl)amino]benzonitrile

Database IDs

• MDL Number: MFCD11124643
• PubChem SID: 164302116
• PubChem CID: 29784001

CALCULATED PROPERTIES

• Acid pKa: 17.80698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.386734
• LogD (pH = 7.4): 4.386734
• Log P: 4.386734
• Molar Refractivity: 70.1118 cm^3
• Polarizability: 26.504519 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.073

Product Information

• Purity: 95%