4-chloro-2-(3,3,3-trifluoropropynyl)phenol | 1068151-48-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 4-chloro-2-(3,3,3-trifluoropropynyl)phenol
• 英文别名: 4-Chloro-2-(3,3,3-trifluoroprop-1-ynyl)phenol
• CAS: 1068151-48-3
• 化学式: C₉H₄ClF₃O
• 分子量: 220.578
• InChiKey: XABRYHKYGJOMIG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-chloro-2-(3,3,3-trifluoropropynyl)phenol 在 碘 、 sodium carbonate 作用下， 以 四氯化碳 为溶剂， 以80%的产率得到5-Chloro-3-iodo-2-(trifluoromethyl)-1-benzofuran
  参考文献：
  名称：

  Novel Route to 2-Trifluoromethylated Benzofurans

  摘要：

  A novel route for the synthesis of a variety of 2-trifluoromethylbenzofurans is reported. By selection of solvents, the key intermediates, 2-chloro-3,3,3-trifluoropropenyl phenyl acetates, were cyclized either to give 2-trifluoromethyl-substituted benzofurans or to yield trifluoromethyl modified o-alkynylphenols. The latter intermediates could also be cyclized to give 3-iodo-2-trifluoromethyl-substituted benzofurans.

  DOI：

  10.1080/00397910802431099
• 作为产物：
  描述：

  [4-chloro-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)phenyl] acetate 在 potassium tert-butylate 、 水 、 氯化铵 作用下， 以 乙醚 为溶剂， 以72%的产率得到4-chloro-2-(3,3,3-trifluoropropynyl)phenol
  参考文献：
  名称：

  Novel Route to 2-Trifluoromethylated Benzofurans

  摘要：

  A novel route for the synthesis of a variety of 2-trifluoromethylbenzofurans is reported. By selection of solvents, the key intermediates, 2-chloro-3,3,3-trifluoropropenyl phenyl acetates, were cyclized either to give 2-trifluoromethyl-substituted benzofurans or to yield trifluoromethyl modified o-alkynylphenols. The latter intermediates could also be cyclized to give 3-iodo-2-trifluoromethyl-substituted benzofurans.

  DOI：

  10.1080/00397910802431099