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

• ChemBase编号: 796330
• 分子式: C11H14BF3O2S
• 平均质量: 278.0988696
• 单一同位素质量: 278.07596575
• SMILES: O1B(OC(C1(C)C)(C)C)c1sc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(s1)B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C11H14BF3O2S/c1-9(2)10(3,4)17-12(16-9)8-6-5-7(18-8)11(13,14)15/h5-6H,1-4H3
• InChIKey: KYIFZLIFGFCQPM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 596819-13-5

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5303
• LogD (pH = 7.4): 4.5303
• Log P: 4.5303
• 摩尔折射率: 57.7366 cm^3
• 极化性: 23.881767 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: 97%