4,4,5,5-tetramethyl-2-[2-(thiophen-2-yl)ethynyl]-1,3,2-dioxaborolane

• ChemBase编号: 309743
• 分子式: C12H15BO2S
• 平均质量: 234.1223
• 单一同位素质量: 234.08858112
• SMILES: B1(OC(C(O1)(C)C)(C)C)C#Cc1sccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)C#Cc1cccs1
• InChI: InChI=1S/C12H15BO2S/c1-11(2)12(3,4)15-13(14-11)8-7-10-6-5-9-16-10/h5-6,9H,1-4H3
• InChIKey: AXPMFQSZPYQNEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-[2-(thiophen-2-yl)ethynyl]-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-[2-(thiophen-2-yl)ethynyl]-1,3,2-dioxaborolane
• 别名: 4,4,5,5-tetramethyl-2-(2-thienylethynyl)-1,3,2-dioxaborolane

登记号

• MDL号: MFCD19982741

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1276
• LogD (pH = 7.4): 4.1276
• Log P: 4.1276
• 摩尔折射率: 56.776 cm^3
• 极化性: 25.249224 Å^3
• 极化表面积: 18.46 Å^2