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

• ChemBase编号: 800758
• 分子式: C12H19BO2S
• 平均质量: 238.15406
• 单一同位素质量: 238.11988125
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H19BO2S/c1-9-6-7-10(16-9)8-13-14-11(2,3)12(4,5)15-13/h6-7H,8H2,1-5H3
• InChIKey: BQACVIOAVSCYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-[(5-methylthiophen-2-yl)methyl]-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-[(5-methylthiophen-2-yl)methyl]-1,3,2-dioxaborolane
• 别名: 2-(5-METHYLTHIOPHEN-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): 4.2991
• LogD (pH = 7.4): 4.2991
• Log P: 4.2991
• 摩尔折射率: 62.2467 cm^3
• 极化性: 26.267311 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%