tert-butyl 5-(perfluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate | 1049013-78-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 英文名称: tert-butyl 5-(perfluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
• CAS: 1049013-78-6
• 化学式: C₁₄H₁₃F₅N₂O₂
• 分子量: 336.261
• InChiKey: FMDSXZUUITWEPZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.11
• 重原子数：
  23.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  50.69
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  2,3,4,5,6-pentafluorobenzaldehyde 2,4,6-triisopropylbenzenesulphonyl hydrazone 、 丙烯酸叔丁酯 在 三乙胺 作用下， 以 水 为溶剂， 反应 1.0h， 以99%的产率得到tert-butyl 5-(perfluorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
  参考文献：
  名称：

  A novel synthesis of 5-perfluorophenyl 4,5-dihydro-1H-pyrazoles in THF or water

  摘要：

  5-Perfluorophenyl 4,5-dihydro-1H-pyrazoles were synthesized from 1,3-dipolar cycloaddition reaction of perfluorobenyl 2,4,6-triisopropyl-benzenesulfonylhydrazone and alpha,beta-unsaturated carbonyl compounds or acrylonitrile in THF or water. It was worthy to note that better results were obtained when water was employed as the solvent, which was considered as an effective, economic and environmentally friendly method to synthesize these pyrazole derivatives. (c) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2007.06.010