3-(cyanomethyl)benzonitrile

• ChemBase ID: 260787
• Molecular Formular: C9H6N2
• Molecular Mass: 142.15734
• Monoisotopic Mass: 142.0530982
• SMILES: N#Cc1cc(CC#N)ccc1
• Canonical SMILES: N#CCc1cccc(c1)C#N
• InChI: InChI=1S/C9H6N2/c10-5-4-8-2-1-3-9(6-8)7-11/h1-3,6H,4H2
• InChIKey: OQKZSMMMKYJQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyanomethyl)benzonitrile
• IUPAC Traditional name: 3-(cyanomethyl)benzonitrile
• Synonyms: 3-(cyanomethyl)benzonitrile

Database IDs

• MDL Number: MFCD00060301
• PubChem SID: 164316697
• PubChem CID: 519280

CALCULATED PROPERTIES

• Acid pKa: 13.478542
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5250392
• LogD (pH = 7.4): 1.5250388
• Log P: 1.5250392
• Molar Refractivity: 42.0665 cm^3
• Polarizability: 15.679061 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 0.997

Product Information

• Purity: 95%