1-(2-bromo-2-chloro-1,1,2-trifluoroethyl)-1H-pyrazole | 1158501-61-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(2-bromo-2-chloro-1,1,2-trifluoroethyl)-1H-pyrazole
• CAS: 1158501-61-1
• 化学式: C₅H₃BrClF₃N₂
• 分子量: 263.444
• InChiKey: ZLSBEMWSWYCSCZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.69
• 重原子数：
  12.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  17.82
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  吡唑 、 1-氯-1,2-二溴-1,2,2-三氟乙烷 在 sodium hydride 、 四丁基溴化铵 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 以60%的产率得到1-(2-bromo-2-chloro-1,1,2-trifluoroethyl)-1H-pyrazole
  参考文献：
  名称：

  Halophilic reaction of N-sodium-substituted azoles with polyhaloperfluoroethanes containing different vicinal halogen atoms

  摘要：

  The reactions of N-sodium-substituted azoles with 2-chloro-1-iodo-tetrafluoroethane, 1,2-dichloro-1-iodotrifluoroethane, and 1,2-dibromo-1-chlorotrifluoroethane have been investigated. As shown for iodo derivatives, it is the chlorine rather than the iodine atom that is substituted by the heterocyclic residue, which is consistent with the halophilic reaction mechanism. In the case of indole, the products of simultaneous N-iodopolyfluoroalkylation and ring-iodination have been isolated. The reaction with 1,2-dibromo-1-chlorotrifluoroetane yields N-(2-bromo-2-chlorotrifluoroethyl)azoles accompanied by minor amounts of N-(2,2-dibromotrifluoroethyl) derivatives as by-products. (c) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2008.07.023