2-(benzyloxy)-1-bromo-4-(2-methyloctan-2-yl)benzene

• ChemBase编号: 162859
• 分子式: C22H29BrO
• 平均质量: 389.36906
• 单一同位素质量: 388.14017755
• SMILES: c1(ccc(cc1OCc1ccccc1)C(CCCCCC)(C)C)Br
• Canonical SMILES: CCCCCCC(c1ccc(c(c1)OCc1ccccc1)Br)(C)C
• InChI: InChI=1S/C22H29BrO/c1-4-5-6-10-15-22(2,3)19-13-14-20(23)21(16-19)24-17-18-11-8-7-9-12-18/h7-9,11-14,16H,4-6,10,15,17H2,1-3H3
• InChIKey: GVFZTTDMOBMNCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-bromo-4-(2-methyloctan-2-yl)benzene
• IUPAC传统名: 2-(benzyloxy)-1-bromo-4-(2-methyloctan-2-yl)benzene
• 别名: 1-Bromo-4-(1,1-dimethylheptyl)-2-(phenylmethoxy)-benzene

登记号

• CAS号: 70120-16-0
• PubChem SID: 162256994
• PubChem CID: 12882164

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 8.0767
• LogD (pH = 7.4): 8.0767
• Log P: 8.0767
• 摩尔折射率: 106.4275 cm^3
• 极化性: 41.583767 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 9
• 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: Colorless Oil

详细说明

Toronto Research Chemicals - B684140

Intermediate in the synthesis of a cannabinoid receptor ligand.