2-(oxan-4-yl)acetonitrile

• ChemBase ID: 89942
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: O1CCC(CC1)CC#N
• Canonical SMILES: N#CCC1CCOCC1
• InChI: InChI=1S/C7H11NO/c8-4-1-7-2-5-9-6-3-7/h7H,1-3,5-6H2
• InChIKey: IOWDVKYQRLPOLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-yl)acetonitrile
• IUPAC Traditional name: 2-(oxan-4-yl)acetonitrile
• Synonyms: Tetrahydro-2H-pyran-4-ylacetonitrile 95%; 2-(oxan-4-yl)acetonitrile; 4-CYANOMETHYLTETRAHYDROPYRAN

Database IDs

• CAS Number: 850429-50-4
• MDL Number: MFCD04973733
• PubChem SID: 162076797
• PubChem CID: 3759705

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.44421044
• LogD (pH = 7.4): 0.44421044
• Log P: 0.44421044
• Molar Refractivity: 34.9488 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

• Boiling Point: 83-85°C/0.5mm
• Hydrophobicity(logP): -0.143

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%