3,5-bis(nonafluorobutyl)-1-phenyl-1H-pyrazole

• ChemBase编号: 93198
• 分子式: C17H6F18N2
• 平均质量: 580.2141976
• 单一同位素质量: 580.02435616
• SMILES: n1(c2ccccc2)c(cc(n1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(F)(F)C(F)(F)C(F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(c1nn(c(c1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)c1ccccc1)F
• InChI: InChI=1S/C17H6F18N2/c18-10(19,12(22,23)14(26,27)16(30,31)32)8-6-9(37(36-8)7-4-2-1-3-5-7)11(20,21)13(24,25)15(28,29)17(33,34)35/h1-6H
• InChIKey: ASRHUMNHNNXHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-bis(nonafluorobutyl)-1-phenyl-1H-pyrazole
• IUPAC传统名: 3,5-bis(nonafluorobutyl)-1-phenylpyrazole
• 别名: 3,5-Bis(nonafluorobutyl)-1-phenylpyrazole

登记号

• MDL号: MFCD00153665
• PubChem SID: 162079883
• PubChem CID: 2736055

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 8.324469
• LogD (pH = 7.4): 8.324469
• Log P: 8.324469
• 摩尔折射率: 83.8806 cm^3
• 极化性: 30.868969 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant