2-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 804072
• 分子式: C13H15BF4O2
• 平均质量: 290.0616128
• 单一同位素质量: 290.110123
• SMILES: CC1(C)OB(OC1(C)C)c1cc(c(cc1)C(F)(F)F)F
• Canonical SMILES: Fc1cc(ccc1C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H15BF4O2/c1-11(2)12(3,4)20-14(19-11)8-5-6-9(10(15)7-8)13(16,17)18/h5-7H,1-4H3
• InChIKey: FPCSARGPMNDYAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 3-FLUORO-4-(TRIFLUOROMETHYL)PHENYLBORONIC ACID PINACOL ESTER

登记号

• CAS号: 445303-67-3

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9227
• LogD (pH = 7.4): 4.9227
• Log P: 4.9227
• 摩尔折射率: 61.9032 cm^3
• 极化性: 24.865614 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%