2-(oxan-2-yl)acetonitrile

• ChemBase ID: 247819
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: N#CCC1OCCCC1
• Canonical SMILES: N#CCC1CCCCO1
• InChI: InChI=1S/C7H11NO/c8-5-4-7-3-1-2-6-9-7/h7H,1-4,6H2
• InChIKey: LEIYRDQWDXPNJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-2-yl)acetonitrile
• IUPAC Traditional name: 2-(oxan-2-yl)acetonitrile
• Synonyms: 2-(oxan-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD08234895
• PubChem SID: 164303729
• PubChem CID: 13390176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.80762756
• LogD (pH = 7.4): 0.80762756
• Log P: 0.80762756
• Molar Refractivity: 34.588 cm^3
• Polarizability: 13.433679 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.552

Product Information

• Purity: 95%