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

• ChemBase编号: 800757
• 分子式: C11H17BO2S
• 平均质量: 224.12748
• 单一同位素质量: 224.10423118
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1sccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1cccs1
• InChI: InChI=1S/C11H17BO2S/c1-10(2)11(3,4)14-12(13-10)8-9-6-5-7-15-9/h5-7H,8H2,1-4H3
• InChIKey: LBOZDZUZIFGPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-[(thiophen-2-yl)methyl]-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-(thiophen-2-ylmethyl)-1,3,2-dioxaborolane
• 别名: 2-(THIOPHEN-2-YL)METHYL-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): 3.6787
• LogD (pH = 7.4): 3.6787
• Log P: 3.6787
• 摩尔折射率: 57.1904 cm^3
• 极化性: 24.506643 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%