3-cyano-4-trifluoromethyl-7-hydroxycoumarin | 117346-50-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 3-cyano-4-trifluoromethyl-7-hydroxycoumarin
• 英文别名: 7-hydroxy-2-oxo-4-(trifluoromethyl)chromene-3-carbonitrile
• CAS: 117346-50-6
• 化学式: C₁₁H₄F₃NO₃
• 分子量: 255.153
• InChiKey: NCLFWJIRPCOZFB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  18
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  70.3
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  三甲基氯硅烷 、 3-cyano-4-trifluoromethyl-7-hydroxycoumarin 在 六甲基二硅氮烷 作用下， 以87%的产率得到3-cyano-4-trifluoromethyl-7-trimethylsilyloxycoumarin
  参考文献：
  名称：

  Synthesis of 4-trifluoromethyl-7-hydroxycoumarin derivatives. Structure of 3-cyano-4-trifluoromethyl-7-acetoxycoumarin

  摘要：

  A method was developed for the production of derivatives of 4-trifluoromethyl-7-hydroxycoumarin with electron-withdrawing groups (CN, CF3CO) at position 3. The structure of 3-cyano-4-trifluoromethyl-7-acetoxycoumarin was proved by x-ray crystallographic investigation. The effect of the substituents on the geometry of the molecule is discussed.

  DOI：

  10.1007/bf00866588
• 作为产物：
  描述：

  1-(2,4-二羟基苯基)-2,2,2-三氟乙酮 在 六甲基二硅氮烷 作用下， 反应 1.0h， 生成 3-cyano-4-trifluoromethyl-7-hydroxycoumarin
  参考文献：
  名称：

  Synthesis of 4-trifluoromethyl-7-hydroxycoumarin derivatives. Structure of 3-cyano-4-trifluoromethyl-7-acetoxycoumarin

  摘要：

  A method was developed for the production of derivatives of 4-trifluoromethyl-7-hydroxycoumarin with electron-withdrawing groups (CN, CF3CO) at position 3. The structure of 3-cyano-4-trifluoromethyl-7-acetoxycoumarin was proved by x-ray crystallographic investigation. The effect of the substituents on the geometry of the molecule is discussed.

  DOI：

  10.1007/bf00866588

文献信息

• Synthesis, structure, and lasing properties of 4-trifluoromethyl-7-hydroxy-2-cyanocarbethoxymethylene-2H-1-benzopyran
  作者：Ya. V. Voznyi、D. S. Yufit、V. A. Pavlov、Yu. T. Struchkov

  DOI：10.1007/bf00953299

  日期：1989.4
• VOZNYJ, YA. V.;YUFIT, D. S.;PAVLOV, V. A.;STRUCHKOV, YU. T., IZV. AN CCCP. CEP. XIM.,(1989) N, S. 913-918
  作者：VOZNYJ, YA. V.、YUFIT, D. S.、PAVLOV, V. A.、STRUCHKOV, YU. T.

  DOI：——

  日期：——