2-bromo-5-(2-methyloctan-2-yl)phenol

• ChemBase编号: 162858
• 分子式: C15H23BrO
• 平均质量: 299.24652
• 单一同位素质量: 298.09322736
• SMILES: c1(ccc(cc1O)C(CCCCCC)(C)C)Br
• Canonical SMILES: CCCCCCC(c1ccc(c(c1)O)Br)(C)C
• InChI: InChI=1S/C15H23BrO/c1-4-5-6-7-10-15(2,3)12-8-9-13(16)14(17)11-12/h8-9,11,17H,4-7,10H2,1-3H3
• InChIKey: HUDFTWYCPXXWIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-5-(2-methyloctan-2-yl)phenol
• IUPAC传统名: 2-bromo-5-(2-methyloctan-2-yl)phenol
• 别名: 2-Bromo-5-(1,1-dimethylheptyl)phenol

登记号

• CAS号: 70120-14-8
• PubChem SID: 162256993
• PubChem CID: 12788187

理论计算性质

• Acid pKa: 8.202342
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.205477
• LogD (pH = 7.4): 6.143212
• Log P: 6.2063327
• 摩尔折射率: 77.3326 cm^3
• 极化性: 30.114119 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Light Yellow Oil

详细说明

Toronto Research Chemicals - B684135

Intermediate in the synthesis of a cannabinoid receptor ligand.