2-(2'-hydroxy-5'-chlorophenyl)-2-oxo-1,1-bis(trifluoromethyl)ethanol | 918475-78-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-(2'-hydroxy-5'-chlorophenyl)-2-oxo-1,1-bis(trifluoromethyl)ethanol
• 英文别名: 2-(2-Hydroxy-5-chlorophenyl)-2-oxo-1,1-bis(trifluoromethyl)ethanol；1-(5-chloro-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propan-1-one
• CAS: 918475-78-2
• 化学式: C₁₀H₅ClF₆O₃
• 分子量: 322.591
• InChiKey: JVGPFSDGDKGGAV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  57.5
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  2-(2'-hydroxy-5'-chlorophenyl)-2-oxo-1,1-bis(trifluoromethyl)ethanol 、 苯基二氯化磷 在 三乙胺 作用下， 生成 4,4-bis(trifluoromethyl)-4,5-dihydro-2-phenyl-(4'-chlorobenzo)[e]-1,3,2-dioxaphosphepin-5-one
  参考文献：
  名称：

  Synthesis and crystal structure of 5-carbaphosphatranes containing a four-membered cycle

  摘要：

  4,4-Bis(trifluoromethyl)-4,5-dihydro-2-phenylbenzo[e]- and 4,4-bis(trifluoromethyl)-4,5-dihydro-2-phenyl-(4'-chlorobenzo)[e]-1,3,2-dioxaphosphepin-5-ones react with hexafluoroacetone to form unusual propeller type structures - 3,3,10,10-tetrakis(trifluoromethyl)-1-phenyl-6,7-benzo- and 3,3,10,10-tetrakis(trifluoromethyl)-1-phenyl-6,7-(4'-chlorobenzo)-2,4,8,9-tetraoxa-1-phosphatricyclo[3.3.2.0(1.5)]decenes (5-carbaphosphatrane derivatives), the structure of which has been determined by NMR spectroscopy and single crystal X-ray diffraction analysis.

  DOI：

  10.1016/j.mencom.2009.01.014
• 作为产物：
  描述：

  2-(2,2,3,3-tetrafluoropropoxy)-6-chloro-1,3,2-benzodioxaphosphinin-4-one 在 水 作用下， 以 四氯化碳 、 乙醇 为溶剂， 反应 4.0h， 生成 2-(2'-hydroxy-5'-chlorophenyl)-2-oxo-1,1-bis(trifluoromethyl)ethanol
  参考文献：
  名称：

  Preparation and steric structure of 2-Alkoxy-2,5-dioxo-4,4-bis(trifluoromethyl)-7(8)-chloro-1,3,2λ5-benzodioxaphosphepins

  摘要：

  The reaction of hexafluoroacetone with 2-alkoxy-6(7)-chloro-1,3,2-benzodioxaphosphorin-4-ones yielded 7- and 8-chloro-substituted 2-alkoxy-2,5-dioxo-4,4-bis(trifluoromethyl)-1,3,2 lambda(5)-benzodioxaphosphepines. Their steric structure was studied by single-crystal X-ray diffraction. The effect of fluorinated substituents on the crystal packing of the benzophosphepines was demonstrated. Hydrolysis of these compounds gave the corresponding 4- and 5-chloro-substituted 2-(2-hydroxyphenyl)-2-oxo-1,1-bis(trifluoromethyl)-ethanols; the structure of 2-(2-hydroxy-5-chlorophenyl)-2-oxo-1,1-bis(trifluoromethyl)ethanol was also proved by single-crystal X-ray diffraction.

  DOI：

  10.1134/s1070363206030145