2-(pyridin-4-yl)acetonitrile

• ChemBase ID: 254444
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: N#CCc1ccncc1
• Canonical SMILES: N#CCc1ccncc1
• InChI: InChI=1S/C7H6N2/c8-4-1-7-2-5-9-6-3-7/h2-3,5-6H,1H2
• InChIKey: BMVSAKPRNWZCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)acetonitrile
• IUPAC Traditional name: 2-(pyridin-4-yl)acetonitrile
• Synonyms: pyridin-4-ylacetonitrile

Database IDs

• CAS Number: 13121-99-8
• MDL Number: MFCD03412601
• PubChem SID: 164310354
• PubChem CID: 4112085

CALCULATED PROPERTIES

• Acid pKa: 13.2256365
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.340719
• LogD (pH = 7.4): 0.4496338
• Log P: 0.45127055
• Molar Refractivity: 34.188 cm^3
• Polarizability: 12.947794 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): 0.067

Product Information

• Purity: 95%