2-methyl-4-(α-methoxycarbonylhexafluoroisopropylthio)phenol | 137380-24-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 2-methyl-4-(α-methoxycarbonylhexafluoroisopropylthio)phenol
• 英文别名: GRI 911098；methyl 3,3,3-trifluoro-2-(4-hydroxy-3-methylphenyl)sulfanyl-2-(trifluoromethyl)propanoate
• CAS: 137380-24-6
• 化学式: C₁₂H₁₀F₆O₃S
• mdl: MFCD00788338
• 分子量: 348.266
• InChiKey: PGOPYCDXZDVAOG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  71.8
• 氢给体数：
  1
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  α-methoxycarbonylhexafluoroisopropylsulfenyl chloride 、 邻甲酚 反应 600.0h， 以72.1%的产率得到2-methyl-4-(α-methoxycarbonylhexafluoroisopropylthio)phenol
  参考文献：
  名称：

  Reactions of polyfluoroalkylsulfenyl chlorides with phenols

  摘要：

  Polyfluoroalkylsulfenyl chlorides thiolate phenol and its ortho- and meta-substituted derivatives regiospecifically at the para-position in the absence of a catalyst and of a hydrogen chloride acceptor. Ortho thiolation occurs with significantly greater difficulty in the para-substituted phenols, and is only possible with the strong electron-donor properties of the substituent. Polyfluoroalkylthiolation of phenols is rendered more difficult with the increase in the steric impediments at the sulfur atom of the sulfenyl chloride and the volume of the substituents by the OH group of the phenol.

  DOI：

  10.1007/bf00961248

文献信息

• SIZOV, A. YU.;KOLOMIETS, A. F.;FOKIN, A. V., IZV. AN CCCP. CEP. XIM.,(1991) N, S. 1619-1625
  作者：SIZOV, A. YU.、KOLOMIETS, A. F.、FOKIN, A. V.

  DOI：——

  日期：——