1-(3-chlorophenyl)-4-oxocyclohexane-1-carbonitrile

• ChemBase ID: 797335
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: C1(CCC(=O)CC1)(C#N)c1cc(ccc1)Cl
• Canonical SMILES: N#CC1(CCC(=O)CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C13H12ClNO/c14-11-3-1-2-10(8-11)13(9-15)6-4-12(16)5-7-13/h1-3,8H,4-7H2
• InChIKey: PNHZFEULIUHIQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-oxocyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-oxocyclohexane-1-carbonitrile
• Synonyms: 1-(3-Chlorophenyl)-4-oxocyclohexanecarbonitrile

Database IDs

• CAS Number: 65619-29-6

CALCULATED PROPERTIES

• Acid pKa: 18.395641
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0627506
• LogD (pH = 7.4): 3.0627506
• Log P: 3.0627506
• Molar Refractivity: 62.8674 cm^3
• Polarizability: 24.269049 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%