1-[4-bromo-3-(heptafluoropropyl)-5-methyl-1H-pyrazol-1-yl]ethan-1-one

• ChemBase编号: 93586
• 分子式: C9H6BrF7N2O
• 平均质量: 371.0495624
• 单一同位素质量: 369.95517236
• SMILES: n1(C(=O)C)c(c(Br)c(n1)C(C(C(F)(F)F)(F)F)(F)F)C
• Canonical SMILES: CC(=O)n1nc(c(c1C)Br)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H6BrF7N2O/c1-3-5(10)6(18-19(3)4(2)20)7(11,12)8(13,14)9(15,16)17/h1-2H3
• InChIKey: QOFOCRYYXCZUDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-bromo-3-(heptafluoropropyl)-5-methyl-1H-pyrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-bromo-3-(heptafluoropropyl)-5-methylpyrazol-1-yl]ethanone
• 别名: 1-Acetyl-4-bromo-3(5)-(heptafluoropropyl)-5(3)-methylpyrazole 97%

登记号

• MDL号: MFCD00153615
• PubChem SID: 162080271
• PubChem CID: 2735836

理论计算性质

• Acid pKa: 19.076973
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2305372
• LogD (pH = 7.4): 3.2305372
• Log P: 3.2305372
• 摩尔折射率: 56.7259 cm^3
• 极化性: 20.927876 Å^3
• 极化表面积: 34.89 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