4-(2-aminophenyl)benzonitrile

• ChemBase ID: 812251
• Molecular Formular: C13H10N2
• Molecular Mass: 194.2319
• Monoisotopic Mass: 194.08439833
• SMILES: c1(ccc(cc1)c1c(cccc1)N)C#N
• Canonical SMILES: N#Cc1ccc(cc1)c1ccccc1N
• InChI: InChI=1S/C13H10N2/c14-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)15/h1-8H,15H2
• InChIKey: HOKIEIHVZCGCPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminophenyl)benzonitrile
• IUPAC Traditional name: 4-(2-aminophenyl)benzonitrile
• Synonyms: 2'-AMINO-BIPHENYL-4-CARBONITRILE

Database IDs

• CAS Number: 75898-35-0

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.640255
• LogD (pH = 7.4): 2.6475477
• Log P: 2.6476414
• Molar Refractivity: 61.6162 cm^3
• Polarizability: 24.354784 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1

PROPERTIES

Product Information

• Purity: 98%