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

• ChemBase编号: 100685
• 分子式: C7H4ClF7N2
• 平均质量: 284.5618824
• 单一同位素质量: 283.99512336
• SMILES: [nH]1nc(c(c1C)Cl)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(F)F)(c1n[nH]c(c1Cl)C)F
• InChI: InChI=1S/C7H4ClF7N2/c1-2-3(8)4(17-16-2)5(9,10)6(11,12)7(13,14)15/h1H3,(H,16,17)
• InChIKey: AURQNTNYDNVWDY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00155667
• PubChem SID: 162087786
• PubChem CID: 2736594

理论计算性质

• Acid pKa: 13.217135
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.746018
• LogD (pH = 7.4): 3.7460194
• Log P: 3.74602
• 摩尔折射率: 44.6376 cm^3
• 极化性: 16.008108 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant