1-(4-bromophenyl)-4-oxocyclohexane-1-carbonitrile

• ChemBase ID: 796276
• Molecular Formular: C13H12BrNO
• Molecular Mass: 278.14448
• Monoisotopic Mass: 277.01022601
• SMILES: C1(CCC(=O)CC1)(C#N)c1ccc(cc1)Br
• Canonical SMILES: N#CC1(CCC(=O)CC1)c1ccc(cc1)Br
• InChI: InChI=1S/C13H12BrNO/c14-11-3-1-10(2-4-11)13(9-15)7-5-12(16)6-8-13/h1-4H,5-8H2
• InChIKey: KTUMOHADVSXZNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-4-oxocyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-(4-bromophenyl)-4-oxocyclohexane-1-carbonitrile
• Synonyms: 1-(4-BroMophenyl)-4-oxocyclohexanecarbonitrile

Database IDs

• CAS Number: 65619-28-5

CALCULATED PROPERTIES

• Acid pKa: 18.396255
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2274585
• LogD (pH = 7.4): 3.2274585
• Log P: 3.2274585
• Molar Refractivity: 65.6854 cm^3
• Polarizability: 25.174608 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%