2-[2-(4-butylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 812446
• 分子式: C18H27BO2
• 平均质量: 286.21678
• 单一同位素质量: 286.2104105
• SMILES: O1B(OC(C1(C)C)(C)C)C=Cc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)C=CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H27BO2/c1-6-7-8-15-9-11-16(12-10-15)13-14-19-20-17(2,3)18(4,5)21-19/h9-14H,6-8H2,1-5H3
• InChIKey: WEELYSMWBKIVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-butylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[2-(4-butylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-[2-(4-BUTYLPHENYL)VINYL]-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.2919
• LogD (pH = 7.4): 6.2919
• Log P: 6.2919
• 摩尔折射率: 84.3338 cm^3
• 极化性: 34.869957 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%