3-(oxan-4-yl)-3-oxopropanenitrile

• ChemBase ID: 65931
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: C(C(=O)C1CCOCC1)C#N
• Canonical SMILES: N#CCC(=O)C1CCOCC1
• InChI: InChI=1S/C8H11NO2/c9-4-1-8(10)7-2-5-11-6-3-7/h7H,1-3,5-6H2
• InChIKey: BEMLWTKUQPQXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxan-4-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(oxan-4-yl)-3-oxopropanenitrile
• Synonyms: 3-Oxo-3-(tetrahydro-2H-pyran-4-yl)propanenitrile

Database IDs

• CAS Number: 1010798-64-7
• MDL Number: MFCD17016045
• PubChem SID: 162031670
• PubChem CID: 62907590

CALCULATED PROPERTIES

• Acid pKa: 11.604531
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.47746256
• LogD (pH = 7.4): 0.47743583
• Log P: 0.47746292
• Molar Refractivity: 40.2689 cm^3
• Polarizability: 15.379294 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%