2,3,4-三氯-6-(2,3,4,5,6-五氯苯氧基)苯酚 | 90986-07-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2,3,4-三氯-6-(2,3,4,5,6-五氯苯氧基)苯酚
• 英文名称: 4,5,6-trichloro-2-(2,3,4,5,6-pentachlorophenoxy)phenol
• 英文别名: Phenol, 2,3,4-trichloro-6-(2,3,4,5,6-pentachlorophenoxy)-；2,3,4-trichloro-6-(2,3,4,5,6-pentachlorophenoxy)phenol
• CAS: 90986-07-5
• 化学式: C₁₂H₂Cl₈O₂
• 分子量: 461.771
• InChiKey: GFZVPDZHLHEIKJ-UHFFFAOYSA-N

物化性质

• 熔点：
  173-175 °C(Solv: hexane (110-54-3); benzene (71-43-2))
• 沸点：
  443.1±45.0 °C(Predicted)
• 密度：
  1.817±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.1
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  29.5
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  重氮甲烷 、 2,3,4-三氯-6-(2,3,4,5,6-五氯苯氧基)苯酚 以 乙醚 为溶剂， 生成 4,5,6-trichloro-2-(pentachlorophenoxy)anisole
  参考文献：
  名称：

  Electron capture negative ion and positive ion chemical ionization mass spectrometry of polychlorinated phenoxyanisoles

  摘要：

  AbstractSeveral polychlorinated phenoxyphenols with three to nine chlorine atoms were examined as their methyl ethers by electron capture negative ion and positive ion chemical ionization and electron impact mass spectrometry. In chemical ionization studies methane, hydrogen, nitrogen, helium and argon were used as reagent gases. Selected compounds were also examined with deuteriomethane, ammonia and deuterioammonia as reagent gases. Utilization of chemical ionization spectra in conjuction with electron impact spectra provides substantial structural information about these compounds. Chemical ionization spectra provide information about chlorine atom substitution. The position of phenoxy substitution can be established from electron capture negative ion and positive ion spectra.

  DOI：

  10.1002/oms.1210200210
• 作为产物：
  描述：

  六氯苯 在 氯 、 三溴化硼 、 potassium carbonate 作用下， 以 溶剂黄146 为溶剂， 反应 4.0h， 生成 2,3,4-三氯-6-(2,3,4,5,6-五氯苯氧基)苯酚
  参考文献：
  名称：

  Preparation of Polychlorinated Phenoxyphenols as Model Compounds of Impurities in Technical Chlorophenol Formulations

  摘要：

  描述了通过三种方法合成多氯化酚氧基酚（PCPPs）：在碱存在下，将氯化香豆素与氯苯或氯氟苯缩合，随后进行O-去甲基化；氯化的二苯基碘盐与氯化香豆素反应，或4,4'-二甲氧基二苯基碘盐与氯酚反应，随后进行O-去甲基化；氯化低氯化酚氧基酚。

  DOI：

  10.1055/s-1985-31383

文献信息

• HUMPPI, T., SYNTHESIS, BRD, 1985, N 10, 919-924
  作者：HUMPPI, T.

  DOI：——

  日期：——
• Preparation of Polychlorinated Phenoxyphenols as Model Compounds of Impurities in Technical Chlorophenol Formulations
  作者：Tarmo Humppi

  DOI：10.1055/s-1985-31383

  日期：——

  The synthesis of polychlorinated phenoxyphenols (PCPPs) by three methods is described: condensation of chlorinated guaiacols with chlorobenzene or chlorofluorobenzenes in the presence of base, followed by O-demethylation; reaction of chlorinated diphenyliodonium salts with chlorinated guaiacols, or of 4,4′-dimethoxydiphenyliodonium salts with chlorophenols, followed by O-demethylation; chlorination of lower-chlorinated phenoxyphenols.

  描述了通过三种方法合成多氯化酚氧基酚（PCPPs）：在碱存在下，将氯化香豆素与氯苯或氯氟苯缩合，随后进行O-去甲基化；氯化的二苯基碘盐与氯化香豆素反应，或4,4'-二甲氧基二苯基碘盐与氯酚反应，随后进行O-去甲基化；氯化低氯化酚氧基酚。
• Electron capture negative ion and positive ion chemical ionization mass spectrometry of polychlorinated phenoxyanisoles
  作者：Jo-Anne B. Campbell、Donald A. Griffin、Max L. Deinzer

  DOI：10.1002/oms.1210200210

  日期：1985.2

  AbstractSeveral polychlorinated phenoxyphenols with three to nine chlorine atoms were examined as their methyl ethers by electron capture negative ion and positive ion chemical ionization and electron impact mass spectrometry. In chemical ionization studies methane, hydrogen, nitrogen, helium and argon were used as reagent gases. Selected compounds were also examined with deuteriomethane, ammonia and deuterioammonia as reagent gases. Utilization of chemical ionization spectra in conjuction with electron impact spectra provides substantial structural information about these compounds. Chemical ionization spectra provide information about chlorine atom substitution. The position of phenoxy substitution can be established from electron capture negative ion and positive ion spectra.