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

• ChemBase编号: 98565
• 分子式: C11H13BF6N2O2
• 平均质量: 330.0345392
• 单一同位素质量: 330.09742739
• SMILES: [nH]1c(c(B2OC(C(O2)(C)C)(C)C)c(n1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1[nH]nc(c1B1OC(C(O1)(C)C)(C)C)C(F)(F)F)(F)F
• InChI: InChI=1S/C11H13BF6N2O2/c1-8(2)9(3,4)22-12(21-8)5-6(10(13,14)15)19-20-7(5)11(16,17)18/h1-4H3,(H,19,20)
• InChIKey: CLZOYAKINXVSHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5-bis(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5-bis(trifluoromethyl)-1H-pyrazole
• 别名: 3,5-Bis(trifluoromethyl)-1H-pyrazole-4-boronic acid, pinacol ester

登记号

• PubChem SID: 162105142
• PubChem CID: 45933684

理论计算性质

• Acid pKa: 6.752333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1336527
• LogD (pH = 7.4): 3.465355
• Log P: 4.1567
• 摩尔折射率: 60.8534 cm^3
• 极化性: 23.650013 Å^3
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant