5-phenyl-2-[2-(5-trifluoromethyl-1,3,4-oxadiazol-2-yl)ethyl]tetrazole | 1073487-09-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-phenyl-2-[2-(5-trifluoromethyl-1,3,4-oxadiazol-2-yl)ethyl]tetrazole
• 英文别名: 5-Phenyl-2-[2-(5-trifluoromethyl-1,3,4-oxadi-azol-2-yl)ethyl]tetrazole；2-[2-(5-phenyltetrazol-2-yl)ethyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
• CAS: 1073487-09-8
• 化学式: C₁₂H₉F₃N₆O
• 分子量: 310.238
• InChiKey: BCLFEBIWOTVHGF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  82.5
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  、 三氟乙酸酐 以 二氯甲烷 为溶剂， 以72%的产率得到5-phenyl-2-[2-(5-trifluoromethyl-1,3,4-oxadiazol-2-yl)ethyl]tetrazole
  参考文献：
  名称：

  Reaction of 5-Substituted tetrazoles with trifluoroacetic anhydride

  摘要：

  5-Substituted tetrazoles readily react with trifluoroacetic anhydride at 20-25 degrees C to give the corresponding 2-substituted 5-trifluoromethyl-1,3,4-oxadiazoles, in contrast to published data according to which the title compounds are converted into 1,3,4-oxadiazole derivatives on heating with carboxylic acid anhydrides or chlorides at 100-120 degrees C. The reaction is governed not only by the rate of acylation of the tetrazole ring and temperature conditions but also by the stability of intermediate N-acyltetrazoles.

  DOI：

  10.1134/s1070428007110218