S-((4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl)methyl) ethanethioate | 1221439-94-6

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 芳基卤化物
• 英文名称: S-((4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl)methyl) ethanethioate
• CAS: 1221439-94-6
• 化学式: C₉H₁₀BrF₃N₂OS
• 分子量: 331.156
• InChiKey: KHBBFPBQTJUUND-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  17.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  34.89
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  3-氯-5,5-二甲基-4,5-二氢异噁唑 、 S-((4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl)methyl) ethanethioate 在 potassium carbonate 作用下， 以 乙醇 为溶剂， 反应 8.0h， 以55.4%的产率得到3-[[4-bromo-5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
  参考文献：
  名称：

  Synthesis and Herbicidal Activity of Novel N-(2,2,2)-Trifluoroethylpyrazole Derivatives

  摘要：

  A series of novel N-(2,2,2)-trifluoroethylpyrazole derivatives were synthesized, and their structures were characterized by IR, mass spectroscopy, (1)H NMR, and elementary analysis. The herbicidal activities of target compounds 10a-c and 11a-c were assessed. The bioassay results showed that these pyrazole derivatives exhibited good herbicidal activity. Compound 11a showed the best pre-emergence herbicidal effects against both dicotyledonous and monocotyledonous weeds with good safety to maize and rape at the dosage of 150 g a.i. ha(-1) in greenhouse. Field trials indicated that compound 11a exhibited better herbicidal activity by soil application than the commercial herbicide, metolachlor. Moreover, compound 11a showed the same level of safety to maize as metolachlor.

  DOI：

  10.1021/jf9042166
• 作为产物：
  描述：

  乙酰丙酮 在 盐酸 、 N-溴代丁二酰亚胺(NBS) 、 过氧化苯甲酰 作用下， 以 四氯化碳 、 乙醇 、 水 、 丙酮 为溶剂， 反应 14.0h， 生成 S-((4-bromo-3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl)methyl) ethanethioate
  参考文献：
  名称：

  Synthesis and Herbicidal Activity of Novel N-(2,2,2)-Trifluoroethylpyrazole Derivatives

  摘要：

  A series of novel N-(2,2,2)-trifluoroethylpyrazole derivatives were synthesized, and their structures were characterized by IR, mass spectroscopy, (1)H NMR, and elementary analysis. The herbicidal activities of target compounds 10a-c and 11a-c were assessed. The bioassay results showed that these pyrazole derivatives exhibited good herbicidal activity. Compound 11a showed the best pre-emergence herbicidal effects against both dicotyledonous and monocotyledonous weeds with good safety to maize and rape at the dosage of 150 g a.i. ha(-1) in greenhouse. Field trials indicated that compound 11a exhibited better herbicidal activity by soil application than the commercial herbicide, metolachlor. Moreover, compound 11a showed the same level of safety to maize as metolachlor.

  DOI：

  10.1021/jf9042166