1-[chloro(4-chlorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene

• ChemBase编号: 80869
• 分子式: C18H20Cl2
• 平均质量: 307.2574
• 单一同位素质量: 306.094206
• SMILES: ClC(c1c(c(c(c(c1C)C)C)C)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1c(C)c(C)c(c(c1C)C)C)Cl
• InChI: InChI=1S/C18H20Cl2/c1-10-11(2)13(4)17(14(5)12(10)3)18(20)15-6-8-16(19)9-7-15/h6-9,18H,1-5H3
• InChIKey: BIEAHTWLVQCDCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[chloro(4-chlorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene
• IUPAC传统名: 1-[chloro(4-chlorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene
• 别名: 1-[chloro(4-chlorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene

登记号

• MDL号: MFCD00118670
• PubChem SID: 162067988
• PubChem CID: 2776691

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 7.5158796
• LogD (pH = 7.4): 7.5158796
• Log P: 7.5158796
• 摩尔折射率: 90.2185 cm^3
• 极化性: 34.258064 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false