2-(but-1-yn-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 309640
• 分子式: C10H17BO2
• 平均质量: 180.05178
• 单一同位素质量: 180.13216018
• SMILES: B1(OC(C(O1)(C)C)(C)C)C#CCC
• Canonical SMILES: CCC#CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H17BO2/c1-6-7-8-11-12-9(2,3)10(4,5)13-11/h6H2,1-5H3
• InChIKey: MNPPDEKCCSRVEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(but-1-yn-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-(but-1-yn-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-(1-butyn-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

登记号

• MDL号: MFCD13182124

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4841
• LogD (pH = 7.4): 3.4841
• Log P: 3.4841
• 摩尔折射率: 47.3236 cm^3
• 极化性: 20.691744 Å^3
• 极化表面积: 18.46 Å^2