2-(oxan-3-yl)acetonitrile

• ChemBase ID: 36971
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: C1COCC(C1)CC#N
• Canonical SMILES: N#CCC1CCCOC1
• InChI: InChI=1S/C7H11NO/c8-4-3-7-2-1-5-9-6-7/h7H,1-3,5-6H2
• InChIKey: XSWUJVPKHBPWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-3-yl)acetonitrile
• IUPAC Traditional name: 2-(oxan-3-yl)acetonitrile
• Synonyms: Tetrahydro-2H-pyran-3-ylacetonitrile

Database IDs

• CAS Number: 885271-49-8
• MDL Number: MFCD08234896
• PubChem SID: 161000278
• PubChem CID: 25220429

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.52216417
• LogD (pH = 7.4): 0.52216417
• Log P: 0.52216417
• Molar Refractivity: 34.8718 cm^3
• Polarizability: 13.433679 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false