3-(nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 15280
• 分子式: C8H2F12N2
• 平均质量: 354.0957184
• 单一同位素质量: 354.00263671
• SMILES: c1c(n[nH]c1C(F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(c1[nH]nc(c1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H2F12N2/c9-4(10,2-1-3(22-21-2)5(11,12)13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)
• InChIKey: MWWFPMSATDOKQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 3-(nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole
• 别名: 3-Perfluorobutyl-5-trifluoromethylpyrazole

登记号

• MDL号: MFCD06248651
• PubChem SID: 160978587
• PubChem CID: 45074915

理论计算性质

• Acid pKa: 9.0547285
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.4407864
• LogD (pH = 7.4): 4.431629
• Log P: 4.4409065
• 摩尔折射率: 45.2023 cm^3
• 极化性: 16.261585 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%