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

• ChemBase编号: 15248
• 分子式: C11H2F18N2
• 平均质量: 504.1182376
• 单一同位素质量: 503.99305603
• SMILES: c1c(n[nH]c1C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(c1n[nH]c(c1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C11H2F18N2/c12-4(13,6(16,17)8(20,21)10(24,25)26)2-1-3(31-30-2)5(14,15)7(18,19)9(22,23)11(27,28)29/h1H,(H,30,31)
• InChIKey: SMELLBIIOURRAV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06246010
• PubChem SID: 160978555
• PubChem CID: 2769644

理论计算性质

• Acid pKa: 9.703707
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.5428057
• LogD (pH = 7.4): 6.5407343
• Log P: 6.5428343
• 摩尔折射率: 59.2063 cm^3
• 极化性: 21.987572 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

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%