6-(cyanomethyl)pyridine-3-carbonitrile

• ChemBase ID: 51745
• Molecular Formular: C8H5N3
• Molecular Mass: 143.1454
• Monoisotopic Mass: 143.04834718
• SMILES: N#Cc1cnc(CC#N)cc1
• Canonical SMILES: N#CCc1ccc(cn1)C#N
• InChI: InChI=1S/C8H5N3/c9-4-3-8-2-1-7(5-10)6-11-8/h1-2,6H,3H2
• InChIKey: XPIUYPRKILGRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyanomethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(cyanomethyl)pyridine-3-carbonitrile
• Synonyms: 6-(Cyanomethyl)nicotinonitrile

Database IDs

• MDL Number: MFCD09924285
• PubChem SID: 162056508
• PubChem CID: 49757463

CALCULATED PROPERTIES

• Acid pKa: 12.043176
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.69321346
• LogD (pH = 7.4): 0.69320714
• Log P: 0.69321704
• Molar Refractivity: 39.5376 cm^3
• Polarizability: 14.78529 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%