5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 801850
• 分子式: C10H14BF3N2O2
• 平均质量: 262.0365696
• 单一同位素质量: 262.11004276
• SMILES: CC1(C)OB(OC1(C)C)c1[nH]ncc1C(F)(F)F
• Canonical SMILES: FC(c1cn[nH]c1B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C10H14BF3N2O2/c1-8(2)9(3,4)18-11(17-8)7-6(5-15-16-7)10(12,13)14/h5H,1-4H3,(H,15,16)
• InChIKey: QPTLCZZVVPRCIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-2H-pyrazole
• 别名: 4-TRIFLUOROMETHYL-1H-PYRAZOLE-5-BORONIC ACID PINACOL ESTER

登记号

• CAS号: 1396750-11-0

理论计算性质

• Acid pKa: 8.424357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0527935
• LogD (pH = 7.4): 3.0150616
• Log P: 3.0533
• 摩尔折射率: 54.6275 cm^3
• 极化性: 22.06488 Å^3
• 极化表面积: 47.14 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%