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

• ChemBase编号: 94059
• 分子式: C12H4ClF17N2
• 平均质量: 534.5994144
• 单一同位素质量: 533.97915556
• SMILES: [nH]1c(c(c(n1)C(C(C(C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(F)F)(F)F)(F)F)(F)F)Cl)C
• Canonical SMILES: Cc1[nH]nc(c1Cl)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C12H4ClF17N2/c1-2-3(13)4(32-31-2)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)30/h1H3,(H,31,32)
• InChIKey: MITNXDIOSJJUOC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00155663
• PubChem SID: 162080714
• PubChem CID: 2736639

理论计算性质

• Acid pKa: 13.2175665
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.249232
• LogD (pH = 7.4): 7.249233
• Log P: 7.2492337
• 摩尔折射率: 67.9776 cm^3
• 极化性: 25.400482 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