3-(pyridin-2-yl)propanenitrile

• ChemBase ID: 34302
• Molecular Formular: C8H8N2
• Molecular Mass: 132.16252
• Monoisotopic Mass: 132.06874827
• SMILES: c1nc(ccc1)CCC#N
• Canonical SMILES: N#CCCc1ccccn1
• InChI: InChI=1S/C8H8N2/c9-6-3-5-8-4-1-2-7-10-8/h1-2,4,7H,3,5H2
• InChIKey: KWGZNYCFTYOQHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)propanenitrile
• IUPAC Traditional name: 3-(pyridin-2-yl)propanenitrile
• Synonyms: 3-Pyridin-2-ylpropanenitrile; 3-(2-Pyridinyl)propanenitrile; 3-(2-pyridinyl)propanenitrile

Database IDs

• CAS Number: 35549-47-4
• MDL Number: MFCD06656817
• PubChem SID: 160997609
• PubChem CID: 14687220

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.72505
• LogD (pH = 7.4): 0.76916045
• Log P: 0.7697552
• Molar Refractivity: 38.3652 cm^3
• Polarizability: 14.79353 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H8N2

DETAILS

Sigma Aldrich - CBR00364

Other Notes
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Legal Information
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