2-(oxan-4-ylidene)acetonitrile

• ChemBase ID: 75664
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: O1CCC(=CC#N)CC1
• Canonical SMILES: N#CC=C1CCOCC1
• InChI: InChI=1S/C7H9NO/c8-4-1-7-2-5-9-6-3-7/h1H,2-3,5-6H2
• InChIKey: XITDIIYCZBJKTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-ylidene)acetonitrile
• IUPAC Traditional name: 2-(oxan-4-ylidene)acetonitrile
• Synonyms: 2-(Dihydro-2H-pyran-4(3H)-ylidene)acetonitrile; (Tetrahydro-4H-pyran-4-ylidene)acetonitrile

Database IDs

• CAS Number: 204651-40-1
• MDL Number: MFCD09800849
• PubChem SID: 162040582
• PubChem CID: 19817576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.56504273
• LogD (pH = 7.4): 0.56504273
• Log P: 0.56504273
• Molar Refractivity: 35.7755 cm^3
• Polarizability: 13.189182 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%