2-(phenylamino)acetonitrile

• ChemBase ID: 288424
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: N#CCNc1ccccc1
• Canonical SMILES: N#CCNc1ccccc1
• InChI: InChI=1S/C8H8N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,7H2
• InChIKey: KAXCEFLQAYFJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)acetonitrile
• IUPAC Traditional name: acetonitrile, anilino- (8CI)
• Synonyms: 2-(Phenylamino)acetonitrile

Database IDs

• CAS Number: 3009-97-0
• MDL Number: MFCD00044430
• PubChem SID: 180673955
• PubChem CID: 76372

CALCULATED PROPERTIES

• Acid pKa: 16.138126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9818835
• LogD (pH = 7.4): 0.98195523
• Log P: 0.9819561
• Molar Refractivity: 41.3157 cm^3
• Polarizability: 14.995789 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%