3-(heptafluoropropyl)-5-methyl-4-nitro-1H-pyrazole

• ChemBase编号: 8587
• 分子式: C7H4F7N3O2
• 平均质量: 295.1143824
• 单一同位素质量: 295.01917392
• SMILES: c1(c(c([nH]n1)C)[N+](=O)[O-])C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(F)F)(c1n[nH]c(c1[N+](=O)[O-])C)F
• InChI: InChI=1S/C7H4F7N3O2/c1-2-3(17(18)19)4(16-15-2)5(8,9)6(10,11)7(12,13)14/h1H3,(H,15,16)
• InChIKey: UOFISFKBSXJEHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(heptafluoropropyl)-5-methyl-4-nitro-1H-pyrazole
• IUPAC传统名: 3-(heptafluoropropyl)-5-methyl-4-nitro-1H-pyrazole
• 别名: 3-(Heptafluoro-n-propyl)-5-methyl-4-nitropyrazole; 3-(Heptafluoropropyl)-5-methyl-4-nitropyrazole

登记号

• CAS号: 82633-69-0
• MDL号: MFCD00155841
• PubChem SID: 160971894
• PubChem CID: 2774944

理论计算性质

• Acid pKa: 8.618211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0816367
• LogD (pH = 7.4): 3.0570889
• Log P: 3.0819595
• 摩尔折射率: 47.1575 cm^3
• 极化性: 16.22269 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 97-98°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false