| 93097-91-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 3,4-二氢香豆素
• CAS: 93097-91-7
• 化学式: C₁₈H₁₀Cl₂O₄
• 分子量: 361.181
• InChiKey: JQJJMSBQTMIDAX-NWVJYRRHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.34
• 重原子数：
  24.0
• 可旋转键数：
  0.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  52.6
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  4-氯-2H-色烯-2-酮 以 solid 为溶剂， 生成 、
  参考文献：
  名称：

  Topochemical photodimerization of 7-acetoxycoumarin: the acetoxy group as a steering agent

  摘要：

  在研究的各种取代香豆素中，只有7-乙酰氧基香豆素在晶体状态下被观察到光二聚反应，这一观察在"晶体工程"的背景下可能具有重要意义。

  DOI：

  10.1139/v82-308

文献信息

• Photodimerization of coumarins in solid cyclodextrin inclusion complexes
  作者：J. Narasimha Moorthy、K. Venkatesan、Richard G. Weiss

  DOI：10.1021/jo00038a012

  日期：1992.6

  The photodimerizations of coumarin and eight of its derivatives are found to proceed selectively in solid inclusion complexes with beta- and gamma-cyclodextrins (beta- and gamma-CD). The distribution of photodimers from these complexes is compared with those from the neat coumarin solids and their solutions in a variety of solvents. By assuming that the stereochemistry of the dimers reflects the packing arrangements of their precursors in the CD complexes, several hypotheses concering the locations and arrangements of the coumarins in the host toruses have been made. The stoichiometries of the complexes have been assigned on the basis of the presence or absence of photodimers and from NMR integration ratios of characteristic coumarin and saccharide protons. The relative orientations of substituted coumarins within a complex are inferred from the stereochemistry of the photodimers. Depending upon the substitution pattern of the coumarin molecules and the type of CD employed, complexes whose guest-host stoichiometries are 1:1, 2:1, and 2:2 have been identified. In several instances, dimers not available from irradiation of neat solid coumarins or their solutions have been obtained from the CD complexes.
• A study on the photochemical dimerization of coumarins in the solid state
  作者：K. Gnanaguru、N. Ramasubbu、K. Venkatesan、V. Ramamurthy

  DOI：10.1021/jo00213a027

  日期：1985.6