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

• ChemBase编号: 309610
• 分子式: C9H15BO2
• 平均质量: 166.0252
• 单一同位素质量: 166.11651012
• SMILES: B1(OC(C(O1)(C)C)(C)C)C#CC
• Canonical SMILES: CC#CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C9H15BO2/c1-6-7-10-11-8(2,3)9(4,5)12-10/h1-5H3
• InChIKey: FDQYQNRFYLSJOP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 347389-75-7
• MDL号: MFCD13182123

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0878
• LogD (pH = 7.4): 3.0878
• Log P: 3.0878
• 摩尔折射率: 42.7226 cm^3
• 极化性: 18.848543 Å^3
• 极化表面积: 18.46 Å^2