4-oxocyclohexane-1-carbonitrile

• ChemBase ID: 70737
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: C1(CCC(=O)CC1)C#N
• Canonical SMILES: N#CC1CCC(=O)CC1
• InChI: InChI=1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h6H,1-4H2
• InChIKey: QIWQJGMBIABGRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxocyclohexane-1-carbonitrile
• IUPAC Traditional name: 4-oxocyclohexane-1-carbonitrile
• Synonyms: 4-Oxo-cyclohexanecarbonitrile; 4-oxocyclohexanecarbonitrile

Database IDs

• CAS Number: 34916-10-4
• MDL Number: MFCD11847831
• PubChem SID: 162036450
• PubChem CID: 12235639

CALCULATED PROPERTIES

• Acid pKa: 18.937315
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.76888764
• LogD (pH = 7.4): 0.76888764
• Log P: 0.76888764
• Molar Refractivity: 33.4666 cm^3
• Polarizability: 12.819875 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%; 98%