4-oxo-1-phenylcyclohexane-1-carbonitrile

• ChemBase ID: 251310
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: C1(C#N)(c2ccccc2)CCC(=O)CC1
• Canonical SMILES: N#CC1(CCC(=O)CC1)c1ccccc1
• InChI: InChI=1S/C13H13NO/c14-10-13(8-6-12(15)7-9-13)11-4-2-1-3-5-11/h1-5H,6-9H2
• InChIKey: GKXOABVSZWCJJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1-phenylcyclohexane-1-carbonitrile
• IUPAC Traditional name: 4-oxo-1-phenylcyclohexane-1-carbonitrile
• Synonyms: 4-Cyano-4-phenylcyclohexanone; 4-oxo-1-phenylcyclohexane-1-carbonitrile; 4-氰-4-苯基环己酮

Database IDs

• CAS Number: 25115-74-6
• EC Number: 246-631-7
• MDL Number: MFCD00044816
• Beilstein Number: 2645593
• PubChem SID: 164307220
• PubChem CID: 91282

CALCULATED PROPERTIES

• Acid pKa: 18.39627
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.458706
• LogD (pH = 7.4): 2.458706
• Log P: 2.458706
• Molar Refractivity: 58.0626 cm^3
• Polarizability: 22.40165 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 114°C; 112-118°C
• Hydrophobicity(logP): 1.096

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P280F

Product Information

• Purity: 95%; 98%