2.2-Dimethyl-7-methansulfonyl-chroman-4-on | 62113-84-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 2.2-Dimethyl-7-methansulfonyl-chroman-4-on
• 英文别名: 7-methanesulfonyloxy-2,2-dimethyl-chroman-4-one；(2,2-dimethyl-4-oxo-3H-chromen-7-yl) methanesulfonate
• CAS: 62113-84-2
• 化学式: C₁₂H₁₄O₅S
• 分子量: 270.306
• InChiKey: MBFBNGFSKGZLDT-UHFFFAOYSA-N

物化性质

• 熔点：
  109 °C
• 沸点：
  439.6±45.0 °C(Predicted)
• 密度：
  1.304±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  78
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2.2-Dimethyl-7-methansulfonyl-chroman-4-on 在 palladium on activated charcoal 、 镍 sodium hydroxide 、 氢气 、 三乙胺 作用下， 以 乙醚 、 乙醇 为溶剂， -5.0~25.0 ℃ 、506.62 kPa 条件下， 反应 1.5h， 生成 2,2-二甲基-苯并二氢吡喃-4-酮
  参考文献：
  名称：

  Modification of Hydroxybenzopyranoids: Facile Deoxygenation of 2,2-Dimethyl-7-hydroxy-4-chromanones and a New Approach to Their Novel Mercapto Analogs

  摘要：

  A facile deoxygenation of a systematic series of substituted 2,2-dimethyl-7-hydroxy-4-chromanones via their sulfonate, isourea, and thiocarbamate derivatives is reported. The synthesis of novel 2,2-dimethyl-7-mercapto-4-chromanones has been accomplished by the hydrolysis of the corresponding thiocarbamates. The scope and limitations of different deoxygenation procedures in the case of these hydroxybenzopyranoids are also presented.

  DOI：

  10.1021/jo00100a038

文献信息

• Synthesis of 2,2-Dimethylbenzoxazepinones by the Schmidt Reaction of 2,2-Dimethyl-4-chromanones
  作者：Albert Lévai、Tibor Tim�、L�zl� Frank、S�dor Hosztafi

  DOI：10.3987/com-92-5978

  日期：——

  2,3-Dihydro-2,2-dimethyl-1,4-benzoxazepin-5(4H)-ones and 2,3-dihydro-2,2-dimethyl-1,5-benzoxazepin-4(5H)-ones have been synthesized by the Schmidt reaction of 2,2-dimethyl-4-chromanones. 2,2-Dimethylbenzoxazepinthiones have been prepared by the reaction of 2,2-dimethylbenzoxazepinones with Lawesson's Reagent.