2-(oxolan-2-yl)acetonitrile

• ChemBase ID: 249832
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: N#CCC1OCCC1
• Canonical SMILES: N#CCC1CCCO1
• InChI: InChI=1S/C6H9NO/c7-4-3-6-2-1-5-8-6/h6H,1-3,5H2
• InChIKey: LSCVJPYMXOAEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-yl)acetonitrile
• IUPAC Traditional name: 2-(oxolan-2-yl)acetonitrile
• Synonyms: tetrahydrofuran-2-ylacetonitrile; 2-(Tetrahydrofuran-2-yl)acetonitrile

Database IDs

• CAS Number: 33414-62-9
• MDL Number: MFCD03206782
• PubChem SID: 164305742
• PubChem CID: 4962721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3630589
• LogD (pH = 7.4): 0.3630589
• Log P: 0.3630589
• Molar Refractivity: 29.987 cm^3
• Polarizability: 11.598407 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): 0.123

Product Information

• Purity: 95%; 95+%