3,5-di(ethoxycarbonyl)-2-cyanophenyl tert-butyl carbonate | 918402-61-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3,5-di(ethoxycarbonyl)-2-cyanophenyl tert-butyl carbonate
• 英文别名: Diethyl 4-cyano-5-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-1,3-dicarboxylate；diethyl 4-cyano-5-[(2-methylpropan-2-yl)oxycarbonyloxy]benzene-1,3-dicarboxylate
• CAS: 918402-61-6
• 化学式: C₁₈H₂₁NO₇
• 分子量: 363.367
• InChiKey: SOFFGFQGKKDBDS-UHFFFAOYSA-N

物化性质

• 熔点：
  92.0-94.2 °C
• 沸点：
  499.8±45.0 °C(Predicted)
• 密度：
  1.23±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  26
• 可旋转键数：
  10
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  112
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  3,5-di(ethoxycarbonyl)-2-cyanophenyl tert-butyl carbonate 、 4-甲苯磺酰氰 在 tetramethylpiperidyl MgCl LiCl 作用下， 以 四氢呋喃 为溶剂， 反应 0.83h， 以76%的产率得到3,5-di(etoxycarbonyl)-2,6-dicyanophenyl tert-butyl carbonate
  参考文献：
  名称：

  Highly Functionalized Benzene Syntheses by Directed Mono or Multiple Magnesiations with TMPMgCl·LiCl

  摘要：

  The direct magnesiation of highly functionalized aromatics bearing an ester, a nitrile, or a ketone can be readily performed by using an OBoc as a directing group and TMPMgCl-LiCl as a base. It allows, for example, the preparation of a meta-magnesiated benzophenone in > 95%. After quenching, highly functionalized and substituted benzenes are obtained.

  DOI：

  10.1021/ol0625536
• 作为产物：
  描述：

  5-羟基间苯二甲酸 在 4-二甲氨基吡啶 、 tetramethylpiperidyl MgCl LiCl 、 硫酸 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 1.0h， 生成 3,5-di(ethoxycarbonyl)-2-cyanophenyl tert-butyl carbonate
  参考文献：
  名称：

  Highly Functionalized Benzene Syntheses by Directed Mono or Multiple Magnesiations with TMPMgCl·LiCl

  摘要：

  The direct magnesiation of highly functionalized aromatics bearing an ester, a nitrile, or a ketone can be readily performed by using an OBoc as a directing group and TMPMgCl-LiCl as a base. It allows, for example, the preparation of a meta-magnesiated benzophenone in > 95%. After quenching, highly functionalized and substituted benzenes are obtained.

  DOI：

  10.1021/ol0625536

文献信息

• Highly Functionalized Benzene Syntheses by Directed Mono or Multiple Magnesiations with TMPMgCl·LiCl
  作者：Wenwei Lin、Oliver Baron、Paul Knochel

  DOI：10.1021/ol0625536

  日期：2006.11.1

  The direct magnesiation of highly functionalized aromatics bearing an ester, a nitrile, or a ketone can be readily performed by using an OBoc as a directing group and TMPMgCl-LiCl as a base. It allows, for example, the preparation of a meta-magnesiated benzophenone in > 95%. After quenching, highly functionalized and substituted benzenes are obtained.