3-(furan-2-yl)propanenitrile

• ChemBase ID: 286491
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: N#CCCc1occc1
• Canonical SMILES: N#CCCc1ccco1
• InChI: InChI=1S/C7H7NO/c8-5-1-3-7-4-2-6-9-7/h2,4,6H,1,3H2
• InChIKey: VHTUKWXCIFHXKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)propanenitrile
• IUPAC Traditional name: 3-(furan-2-yl)propanenitrile
• Synonyms: 3-(furan-2-yl)propanenitrile

Database IDs

• MDL Number: MFCD09868288
• PubChem SID: 180672022
• PubChem CID: 10057493

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0178509
• LogD (pH = 7.4): 1.0178509
• Log P: 1.0178509
• Molar Refractivity: 33.4908 cm^3
• Polarizability: 12.562534 Å^3
• Polar Surface Area: 36.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.879

Product Information

• Purity: 95%