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

• ChemBase编号: 162796
• 分子式: C12H14BrClO
• 平均质量: 289.59596
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-bromo-2-[2-chloro(^2H₄)phenyl]cyclohexan-1-ol
• IUPAC传统名: 2-bromo-2-[2-chloro(^2H₄)phenyl]cyclohexan-1-ol
• 别名: 2-Bromo-2-(6-chlorophenyl-2,3,4,5-d4)-cyclohexanol; 2-Bromo-2-(6-chlorophenyl)cyclohexanol-d4

登记号

• PubChem SID: 162256931
• PubChem CID: 71314229

理论计算性质

• Acid pKa: 13.811973
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.9981635
• LogD (pH = 7.4): 3.9981632
• Log P: 3.9981635
• 摩尔折射率: 65.9785 cm^3
• 极化性: 25.859484 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Oil

详细说明

Toronto Research Chemicals - B682277

Used in the preparation of a labeled ketamine metabolites.