4-(4-Acetoxy-phenyl)-2-oxo-propyl trifluoroacetate | 360077-62-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 英文名称: 4-(4-Acetoxy-phenyl)-2-oxo-propyl trifluoroacetate
• CAS: 360077-62-9
• 化学式: C₁₃H₁₁F₃O₅
• 分子量: 304.223
• InChiKey: KLYPSUPSFIONKP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.83
• 重原子数：
  21.0
• 可旋转键数：
  5.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  69.67
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  4-(4-Acetoxy-phenyl)-2-oxo-propyl trifluoroacetate 在 碳酸氢钠 、 sodium carbonate 、 [双(三氟乙酰氧基)碘]苯 作用下， 以 甲醇 、 二氯甲烷 、 乙腈 为溶剂， 反应 1.5h， 生成 1-Oxa-spiro[4.5]deca-6,9-diene-3,8-dione
  参考文献：
  名称：

  New Cyclohexadienone Derivatives: Preparation and Chiral Discrimination in High-Pressure Diels-Alder Cycloadditions

  摘要：

  A wide range of cyclohexadienones has been synthesised in order to study their reactivity and their regio- and stereoselectivity with the enantiopure diene 1 under high-pressure conditions. Computational investigations were used to point out some parameters which affect the reactivity in this high chiral discrimination process. In addition, the resulting [4+2] cycloadducts allowed the preparation of new polyfunctional cyclohexenone derivatives.

  DOI：

  10.1002/1521-3765(20010601)7:11<2349::aid-chem23490>3.0.co;2-c
• 作为产物：
  描述：

  4-乙酰氧基苯乙酸 在 草酰氯 、 N,N-二甲基甲酰胺 作用下， 以 乙醚 、 二氯甲烷 、 氯仿 为溶剂， 反应 4.0h， 生成 4-(4-Acetoxy-phenyl)-2-oxo-propyl trifluoroacetate
  参考文献：
  名称：

  New Cyclohexadienone Derivatives: Preparation and Chiral Discrimination in High-Pressure Diels-Alder Cycloadditions

  摘要：

  A wide range of cyclohexadienones has been synthesised in order to study their reactivity and their regio- and stereoselectivity with the enantiopure diene 1 under high-pressure conditions. Computational investigations were used to point out some parameters which affect the reactivity in this high chiral discrimination process. In addition, the resulting [4+2] cycloadducts allowed the preparation of new polyfunctional cyclohexenone derivatives.

  DOI：

  10.1002/1521-3765(20010601)7:11<2349::aid-chem23490>3.0.co;2-c

文献信息

• New Cyclohexadienone Derivatives: Preparation and Chiral Discrimination in High-Pressure Diels-Alder Cycloadditions
  作者：Marie-Elise Trân-Huu-Dâu、Rudolf Wartchow、Ekkehard Winterfeldt、Yung-Sing Wong

  DOI：10.1002/1521-3765(20010601)7:11<2349::aid-chem23490>3.0.co;2-c

  日期：2001.6.1

  A wide range of cyclohexadienones has been synthesised in order to study their reactivity and their regio- and stereoselectivity with the enantiopure diene 1 under high-pressure conditions. Computational investigations were used to point out some parameters which affect the reactivity in this high chiral discrimination process. In addition, the resulting [4+2] cycloadducts allowed the preparation of new polyfunctional cyclohexenone derivatives.