| 209522-20-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• CAS: 209522-20-3
• 化学式: C₂₄H₂₉ClO₃
• 分子量: 400.945
• InChiKey: NYWRHSUSYLCWLC-UHFFFAOYSA-N

物化性质

• 沸点：
  460.7±45.0 °C(Predicted)
• 密度：
  1.134±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.06
• 重原子数：
  28.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  46.53
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  在 palladium on activated charcoal 氢气 作用下， 以 甲醇 、 乙酸乙酯 为溶剂， 以38%的产率得到2,7-(1,1-dimethylethyl)-9,9-dimethyl-4-xanthenecarboxylic acid
  参考文献：
  名称：

  Exploring sources of catalysis in the basic elimination of 5-nitrobenzisoxazole

  摘要：

  A C-shaped, bifunctional host with a highly preorganized cleft was used as a host system to investigate the sources of catalysis in the base-promoted conversion of 5-nitrobenzisoxazole to 2-cyano-5-nitrophenolate. Kinetic studies with compounds that partly conserve structural elements of the host suggest that pi-stacking interactions and solvation effects mainly contribute to the observed rate acceleration of the host compared to the acetate promoted reaction. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(98)00596-6
• 作为产物：
  描述：

  在 lithium hydroxide 、 正丁基锂 作用下， 以 四氢呋喃 、 水 为溶剂， 生成
  参考文献：
  名称：

  Exploring sources of catalysis in the basic elimination of 5-nitrobenzisoxazole

  摘要：

  A C-shaped, bifunctional host with a highly preorganized cleft was used as a host system to investigate the sources of catalysis in the base-promoted conversion of 5-nitrobenzisoxazole to 2-cyano-5-nitrophenolate. Kinetic studies with compounds that partly conserve structural elements of the host suggest that pi-stacking interactions and solvation effects mainly contribute to the observed rate acceleration of the host compared to the acetate promoted reaction. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(98)00596-6