(phenylamino)carbonitrile

• ChemBase ID: 285162
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: C(#N)Nc1ccccc1
• Canonical SMILES: N#CNc1ccccc1
• InChI: InChI=1S/C7H6N2/c8-6-9-7-4-2-1-3-5-7/h1-5,9H
• InChIKey: JLXXLCJERIYMQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (phenylamino)carbonitrile
• IUPAC Traditional name: phenylcyanamidehemihydrate
• Synonyms: (phenylamino)carbonitrile

Database IDs

• MDL Number: MFCD00235035
• PubChem SID: 180670693
• PubChem CID: 69318

CALCULATED PROPERTIES

• Acid pKa: 18.763758
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4265405
• LogD (pH = 7.4): 1.4265405
• Log P: 1.4265405
• Molar Refractivity: 37.2107 cm^3
• Polarizability: 13.143463 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.885

Product Information

• Purity: 95%