2-bromo-2-[2-chloro(2H4)phenyl]cyclohexan-1-ol

• ChemBase ID: 162796
• Molecular Formular: C12H14BrClO
• Molecular Mass: 289.59596
• Monoisotopic Mass: 287.99165475
• SMILES: C1CCCC(C1O)(c1ccccc1Cl)Br
• Canonical SMILES: OC1CCCCC1(Br)c1ccccc1Cl
• InChI: InChI=1S/C12H14BrClO/c13-12(8-4-3-7-11(12)15)9-5-1-2-6-10(9)14/h1-2,5-6,11,15H,3-4,7-8H2
• InChIKey: OZDHYLYJRGYGEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-[2-chloro(^2H₄)phenyl]cyclohexan-1-ol
• IUPAC Traditional name: 2-bromo-2-[2-chloro(^2H₄)phenyl]cyclohexan-1-ol
• Synonyms: 2-Bromo-2-(6-chlorophenyl-2,3,4,5-d4)-cyclohexanol; 2-Bromo-2-(6-chlorophenyl)cyclohexanol-d4

Database IDs

• PubChem SID: 162256931
• PubChem CID: 71314229

CALCULATED PROPERTIES

• Acid pKa: 13.811973
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9981635
• LogD (pH = 7.4): 3.9981632
• Log P: 3.9981635
• Molar Refractivity: 65.9785 cm^3
• Polarizability: 25.859484 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Oil

DETAILS

Toronto Research Chemicals - B682277

Used in the preparation of a labeled ketamine metabolites.