4-Chloro-2-methyl-5-trifluoromethyl-2H-pyrazole-3-carbaldehyde | 1381763-47-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-Chloro-2-methyl-5-trifluoromethyl-2H-pyrazole-3-carbaldehyde
• 英文别名: 4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbaldehyde；4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
• CAS: 1381763-47-8
• 化学式: C₆H₄ClF₃N₂O
• 分子量: 212.559
• InChiKey: OXNUFMVQQCGBPK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  34.9
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-Chloro-2-methyl-5-trifluoromethyl-2H-pyrazole-3-carbaldehyde 在 正丁基锂 、 三苯基膦 作用下， 以 二氯甲烷 为溶剂， 反应 0.25h， 生成 1-(4-Chloro-2-methyl-5-trifluoromethyl-2H-pyrazol-3-ylethynyl)-cyclohexanol
  参考文献：
  名称：

  Synthesis and herbicidal activity of phenylproparginols.

  摘要：

  A three-step/one-pot procedure was developed for preparing herbicidal fluorophenylproparginols from acetophenones by way of an enol phosphate intermediate. Side-by-side testing of 16 of the more active analogs showed that trans-2-methyl-1-[2-(4-methoxy-2,3,5,6-tetrafluorophenyl)ethynyl]cyclohexanol (21c) was the most potent example. On the basis of the biological response data obtained for these first-tier analogs, a physiochemical ''structural space'' was defined. Twenty additional analogs were then targeted for synthesis in an experimental design set up to probe that structural space. Scaled rank sums analysis of herbicidal activity for these second-tier analogs produced a quantitative structure/activity relationship model indicating that 21c bears a substitution pattern that is at or near the optimum for this class of chemistry.

  DOI：

  10.1021/jf00047a043

文献信息

• Parlow John J., Clark Robert D., J. Agr. and Food Chem, 42 (1994) N 11, S 2600-2609
  作者：Parlow John J., Clark Robert D.

  DOI：——

  日期：——