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

• ChemBase编号: 15249
• 分子式: C15H2F26N2
• 平均质量: 704.1482632
• 单一同位素质量: 703.98028179
• SMILES: c1c(n[nH]c1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(c1n[nH]c(c1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C15H2F26N2/c16-4(17,6(20,21)8(24,25)10(28,29)12(32,33)14(36,37)38)2-1-3(43-42-2)5(18,19)7(22,23)9(26,27)11(30,31)13(34,35)15(39,40)41/h1H,(H,42,43)
• InChIKey: MWEVZBCRQDLSLM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06246011
• PubChem SID: 160978556
• PubChem CID: 2769645

理论计算性质

• Acid pKa: 9.7037735
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 9.345377
• LogD (pH = 7.4): 9.343306
• Log P: 9.345406
• 摩尔折射率: 77.8783 cm^3
• 极化性: 29.63929 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 12
• 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%