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

• ChemBase编号: 798905
• 分子式: C10H14BF3N2O2
• 平均质量: 262.0365696
• 单一同位素质量: 262.11004276
• SMILES: n1(ncc(c1)B1OC(C(O1)(C)C)(C)C)C(F)(F)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnn(c1)C(F)(F)F
• InChI: InChI=1S/C10H14BF3N2O2/c1-8(2)9(3,4)18-11(17-8)7-5-15-16(6-7)10(12,13)14/h5-6H,1-4H3
• InChIKey: XSEKRLJMLMNHNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)pyrazole
• 别名: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-1H-pyrazole

登记号

• CAS号: 1046831-98-4

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1094966
• LogD (pH = 7.4): 4.1095
• Log P: 4.1095
• 摩尔折射率: 61.2236 cm^3
• 极化性: 22.075764 Å^3
• 极化表面积: 36.28 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%