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

• ChemBase编号: 15285
• 分子式: C10H2F16N2
• 平均质量: 454.1107312
• 单一同位素质量: 453.99624959
• SMILES: c1c(n[nH]c1C(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(c1[nH]nc(c1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H2F16N2/c11-4(12,2-1-3(28-27-2)5(13,14)15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)26/h1H,(H,27,28)
• InChIKey: UBYJCLQWBVLKJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(tridecafluorohexyl)-5-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 3-(tridecafluorohexyl)-5-(trifluoromethyl)-1H-pyrazole
• 别名: 3-Perfluorohexyl-5-trifluoromethyl-pyrazole

登记号

• MDL号: MFCD06248656
• PubChem SID: 160978592
• PubChem CID: 45074916

理论计算性质

• Acid pKa: 9.054741
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.842072
• LogD (pH = 7.4): 5.832915
• Log P: 5.8421917
• 摩尔折射率: 54.5383 cm^3
• 极化性: 20.074944 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 7
• 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%