4-(4-oxocyclohexyl)benzonitrile

• ChemBase ID: 811872
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1(ccc(cc1)C1CCC(=O)CC1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C1CCC(=O)CC1
• InChI: InChI=1S/C13H13NO/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12/h1-4,12H,5-8H2
• InChIKey: XFRVACCGEKPJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-oxocyclohexyl)benzonitrile
• IUPAC Traditional name: 4-(4-oxocyclohexyl)benzonitrile
• Synonyms: 4-(4-OXOCYCLOHEXYL)BENZONITRILE

Database IDs

• CAS Number: 73204-07-6

CALCULATED PROPERTIES

• Acid pKa: 19.83046
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7651136
• LogD (pH = 7.4): 2.7651136
• Log P: 2.7651136
• Molar Refractivity: 58.6126 cm^3
• Polarizability: 22.551369 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%