2-[cyano(phenyl)methyl]benzonitrile

• ChemBase ID: 41819
• Molecular Formular: C15H10N2
• Molecular Mass: 218.2533
• Monoisotopic Mass: 218.08439833
• SMILES: C(c1c(cccc1)C#N)(c1ccccc1)C#N
• Canonical SMILES: N#Cc1ccccc1C(c1ccccc1)C#N
• InChI: InChI=1S/C15H10N2/c16-10-13-8-4-5-9-14(13)15(11-17)12-6-2-1-3-7-12/h1-9,15H
• InChIKey: FVQZELZNBUVEQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[cyano(phenyl)methyl]benzonitrile
• IUPAC Traditional name: 2-[cyano(phenyl)methyl]benzonitrile
• Synonyms: 2-[Cyano(phenyl)methyl]benzenecarbonitrile; 2-[cyano(phenyl)methyl]benzonitrile

Database IDs

• CAS Number: 127667-03-2
• MDL Number: MFCD00231972
• PubChem SID: 162046582
• PubChem CID: 2797426

CALCULATED PROPERTIES

• Acid pKa: 11.591242
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.201829
• LogD (pH = 7.4): 3.2018015
• Log P: 3.2018294
• Molar Refractivity: 66.736 cm^3
• Polarizability: 25.29838 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87 °C; 85-87°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%