2-phenyl-2-(phenylamino)acetonitrile

• ChemBase ID: 73517
• Molecular Formular: C14H12N2
• Molecular Mass: 208.25848
• Monoisotopic Mass: 208.10004839
• SMILES: N#CC(c1ccccc1)Nc1ccccc1
• Canonical SMILES: N#CC(c1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C14H12N2/c15-11-14(12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h1-10,14,16H
• InChIKey: XOMUKMGWTCEDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(phenylamino)acetonitrile
• IUPAC Traditional name: 2-phenyl-2-(phenylamino)acetonitrile
• Synonyms: Phenyl(phenylamino)acetonitrile

Database IDs

• CAS Number: 4553-59-7
• MDL Number: MFCD00019793
• PubChem SID: 162038436
• PubChem CID: 345685

CALCULATED PROPERTIES

• Acid pKa: 13.590301
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9183855
• LogD (pH = 7.4): 2.9183853
• Log P: 2.9183855
• Molar Refractivity: 65.6736 cm^3
• Polarizability: 24.618229 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-85°C

Safety Information

• Storage Warning: Harmful/Irritant