2-(oxolan-3-yl)acetonitrile

• ChemBase ID: 270957
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: N#CCC1COCC1
• Canonical SMILES: N#CCC1COCC1
• InChI: InChI=1S/C6H9NO/c7-3-1-6-2-4-8-5-6/h6H,1-2,4-5H2
• InChIKey: RWNLNUQZBGAUKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-3-yl)acetonitrile
• IUPAC Traditional name: 2-(oxolan-3-yl)acetonitrile
• Synonyms: 2-(oxolan-3-yl)acetonitrile; tetrahydro-3-furanylacetonitrile

Database IDs

• CAS Number: 476415-60-8
• MDL Number: MFCD14691568
• PubChem SID: 164326867
• PubChem CID: 11446305

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.077595495
• LogD (pH = 7.4): 0.077595495
• Log P: 0.077595495
• Molar Refractivity: 30.2708 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

• Hydrophobicity(logP): -0.572

Product Information

• Purity: 95%