2-(propan-2-yloxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine

• ChemBase编号: 796966
• 分子式: C15H21BF3NO3
• 平均质量: 331.1383496
• 单一同位素质量: 331.1566586
• SMILES: n1c(c(cc(c1)B1OC(C(O1)(C)C)(C)C)C(F)(F)F)OC(C)C
• Canonical SMILES: CC(Oc1ncc(cc1C(F)(F)F)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C15H21BF3NO3/c1-9(2)21-12-11(15(17,18)19)7-10(8-20-12)16-22-13(3,4)14(5,6)23-16/h7-9H,1-6H3
• InChIKey: ILSFYCBFQZKMJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yloxy)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine
• IUPAC传统名: 2-isopropoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridine
• 别名: 2-Isopropoxy-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoroMethyl)pyridine

登记号

• CAS号: 1334607-81-6

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.672793
• LogD (pH = 7.4): 4.6728
• Log P: 4.6728
• 摩尔折射率: 75.474 cm^3
• 极化性: 30.420675 Å^3
• 极化表面积: 40.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%