2-methoxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol | 179632-69-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 2-methoxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol
• 英文别名: 4-Hydroxy-3-methoxy-I+/--methyl-I+/--(trifluoromethyl)benzenemethanol
• CAS: 179632-69-0
• 化学式: C₁₀H₁₁F₃O₃
• 分子量: 236.191
• InChiKey: YQPGKQRWXZHMPK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  49.7
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  香草乙酮 在 四甲基氟化铵 作用下， 以 四氢呋喃 为溶剂， 反应 48.0h， 生成 2-methoxy-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol
  参考文献：
  名称：

  19F核磁共振波谱法，用于木质素中羰基的定量检测和分类。

  摘要：

  已经开发出一种允许定量检测和分类木质素中各种羰基的新方法。通过对一系列含羰基的木质素样模型化合物进行定量三氟甲基化，对提出的方法进行了优化。此工作之后是所得氟衍生物的（19）F NMR光谱分析，可全面了解其结构/（19）F化学位移关系。还通过在催化量的氟化四甲基铵（TMAF）存在下对它们进行三氟甲基化来研究木质素中存在的各种羰基，然后在四氢呋喃中用TMAF进行水解。通过使用各种选择性反应，有可能将许多突出的（19）F NMR信号分配给木质素中存在的各种羰基。

  DOI：

  10.1021/jf980431p

文献信息

• Quantitative trifluoromethylation of carbonyl-containing lignin model compounds
  作者：B.C. Ahvazi、D.S. Argyropoulos

  DOI：10.1016/0022-1139(96)03431-8

  日期：1996.6

  lignin model compounds was made possible by using Ruppert' s reagent in the presence of tetramethylammonium fluoride (TMAF), followed by hydrolysis with aqueous HF. These studies demonstrate that such a method can quantitatively convert carbonyl groups to the CF3-containing compounds, thus qualifying the procedure as a potential analytical tool for the determination of carbonyl groups in lignins.

  通过在四甲基氟化铵（TMAF）存在下使用Ruppert试剂，然后用HF水溶液水解，可以使一系列含羰基的木质素模型化合物有效地三氟甲基化。这些研究表明，这种方法可以将羰基定量转化为含CF 3的化合物，从而使该方法成为测定木质素中羰基的潜在分析工具。
• ¹⁹F Nuclear Magnetic Resonance Spectroscopy for the Elucidation of Carbonyl Groups in Lignins. 1. Model Compounds
  作者：Behzad C. Ahvazi、Dimitris S. Argyropoulos

  DOI：10.1021/jf960154r

  日期：1996.1.1

  A new method for the detection of different classes of carbonyl groups in a series of carbonyl-containing lignin-like model compounds has been developed. The method is based on the selective fluoride-induced trifluoromethylation of carbonyl groups with (trifluoromethyl)trimethylsilane (TMS-CF3) in the presence of tetramethylammonium fluoride (TMAF), followed by hydrolysis with aqueous HF or TMAF in the case of quinones. In this study a series of ketones, aldehydes, quinones, and dimeric-lignin model compounds were quantitatively trifluoromethylated followed by F-19 NMR spectral analyses of the resulting fluorine-containing derivatives, allowing for a thorough understanding of their structure/F-19 chemical shift relationships. These studies have shown that the F-19-NMR chemical shifts of the trifluoromethyl groups vary significantly and consistently for various classes of carbonyl groups which may be present in complex lignocellulosic materials. These studies are to form the basis for the development of a novel and sensitive method that can be used to obtain quantitative information on the various carbonyl groups present in such materials.
• LEUKOTRIENE SYNTHESIS INHIBITORS
  申请人：Naegis Pharmaceuticals Inc.

  公开号：EP3908278A1

  公开（公告）日：2021-11-17
• [EN] LEUKOTRIENE SYNTHESIS INHIBITORS<br/>[FR] INHIBITEURS DE LA SYNTHÈSE DES LEUCOTRIÈNES
  申请人：NAEGIS PHARMACEUTICALS INC

  公开号：WO2020146822A1

  公开（公告）日：2020-07-16

  Provided are specific leukotriene synthesis inhibitor compounds and pharmaceutical compositions comprising the compounds and methods of using the compounds and the pharmaceutical compositions in treating, for example, inflammatory diseases or conditions.