4-chloro-5-methyl-3-(nonafluorobutyl)-1H-pyrazole

• ChemBase编号: 100872
• 分子式: C8H4ClF9N2
• 平均质量: 334.5693888
• 单一同位素质量: 333.9919298
• SMILES: [nH]1c(c(c(n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cl)C
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(c1n[nH]c(c1Cl)C)F
• InChI: InChI=1S/C8H4ClF9N2/c1-2-3(9)4(20-19-2)5(10,11)6(12,13)7(14,15)8(16,17)18/h1H3,(H,19,20)
• InChIKey: KOWDGPQRRXTYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-methyl-3-(nonafluorobutyl)-1H-pyrazole
• IUPAC传统名: 4-chloro-3-methyl-5-(nonafluorobutyl)-2H-pyrazole
• 别名: 4-Chloro-5-methyl-3-(nonafluorobutyl)pyrazole

登记号

• MDL号: MFCD00155679
• PubChem SID: 162086968
• PubChem CID: 2736629

理论计算性质

• Acid pKa: 13.217558
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.4466605
• LogD (pH = 7.4): 4.446662
• Log P: 4.446663
• 摩尔折射率: 49.3056 cm^3
• 极化性: 17.863335 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant