2-phenylpyridine-4-carbonitrile

• ChemBase ID: 41239
• Molecular Formular: C12H8N2
• Molecular Mass: 180.20532
• Monoisotopic Mass: 180.06874827
• SMILES: c1cnc(cc1C#N)c1ccccc1
• Canonical SMILES: N#Cc1ccnc(c1)c1ccccc1
• InChI: InChI=1S/C12H8N2/c13-9-10-6-7-14-12(8-10)11-4-2-1-3-5-11/h1-8H
• InChIKey: VXEVXBMHURSJRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpyridine-4-carbonitrile
• IUPAC Traditional name: 2-phenylpyridine-4-carbonitrile
• Synonyms: 2-Phenylisonicotinonitrile

Database IDs

• CAS Number: 33744-17-1
• MDL Number: MFCD06200958
• PubChem SID: 162046002
• PubChem CID: 602036

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.644743
• LogD (pH = 7.4): 2.6447453
• Log P: 2.6447453
• Molar Refractivity: 54.3869 cm^3
• Polarizability: 22.305584 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C; 78-80°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%