2-oxocyclohexane-1-carbonitrile

• ChemBase ID: 10500
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: C1CCC(=O)C(C1)C#N
• Canonical SMILES: N#CC1CCCCC1=O
• InChI: InChI=1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h6H,1-4H2
• InChIKey: RWMVCOUKVCLWIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxocyclohexane-1-carbonitrile
• IUPAC Traditional name: 2-oxocyclohexane-1-carbonitrile
• Synonyms: 1-Cyano-2-oxocyclohexane; 2-Oxocyclohexane-1-carbonitrile; 2-Oxocyclohexanecarbonitrile

Database IDs

• CAS Number: 4513-77-3
• MDL Number: MFCD00154839
• PubChem SID: 160973807
• PubChem CID: 220297

CALCULATED PROPERTIES

• Acid pKa: 8.768383
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2805907
• LogD (pH = 7.4): 1.2628311
• Log P: 1.280822
• Molar Refractivity: 33.5184 cm^3
• Polarizability: 12.819875 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150°C/20mm
• Density: 1.0741
• Hydrophobicity(logP): 0.143

Safety Information

• Storage Warning: Harmful/Irritant/Stench; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 85%; 95%