4-哒嗪羧酸,5-[3-(三氟甲基)苯甲酰]- | 174812-94-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-哒嗪羧酸,5-[3-(三氟甲基)苯甲酰]-
• 英文名称: 5-(3-trifluoromethylbenzoyl)pyridazine-4-carboxylic acid
• 英文别名: 5-[3-(trifluoromethyl)benzoyl]pyridazine-4-carboxylic acid
• CAS: 174812-94-3
• 化学式: C₁₃H₇F₃N₂O₃
• 分子量: 296.205
• InChiKey: ZSPCYNQQFGVTBQ-UHFFFAOYSA-N

物化性质

• 沸点：
  529.8±50.0 °C(Predicted)
• 密度：
  1.480±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.42
• 重原子数：
  21.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  80.15
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  4-哒嗪羧酸,5-[3-(三氟甲基)苯甲酰]- 在 铜 作用下， 200.0 ℃ 、1.33 Pa 条件下， 以65%的产率得到4-pyridazinyl(3-trifluoromethylphenyl)methanone
  参考文献：
  名称：

  Aryl Diazinyl Ketoximes: Synthesis and Configurational Assignment

  摘要：

  Preparation of a series of new aryl diazinyl ketoximes (7a,b - 12a,b) required as synthetic building blocks is described. Separation of the E/Z-isomers obtained was achieved by means of chromatography, their configuration was assigned using nmr techniques. Moreover, procedures for the synthesis of the starting ketones (1b - 6b) are given.

  DOI：

  10.3987/com-95-7248
• 作为产物：
  描述：

  4-哒嗪羧酸 、 3-三氟甲基苯甲醛 在 叔丁基过氧化氢 、 硫酸 、 iron(II) sulfate 作用下， 以 溶剂黄146 为溶剂， 反应 1.0h， 以40%的产率得到4-哒嗪羧酸,5-[3-(三氟甲基)苯甲酰]-
  参考文献：
  名称：

  Aryl Diazinyl Ketoximes: Synthesis and Configurational Assignment

  摘要：

  Preparation of a series of new aryl diazinyl ketoximes (7a,b - 12a,b) required as synthetic building blocks is described. Separation of the E/Z-isomers obtained was achieved by means of chromatography, their configuration was assigned using nmr techniques. Moreover, procedures for the synthesis of the starting ketones (1b - 6b) are given.

  DOI：

  10.3987/com-95-7248

文献信息

• Aryl Diazinyl Ketoximes: Synthesis and Configurational Assignment
  作者：Gottfried Heinisch、Wolfgang Holzer、Thierry Langer、Peter Lukavsky

  DOI：10.3987/com-95-7248

  日期：——

  Preparation of a series of new aryl diazinyl ketoximes (7a,b - 12a,b) required as synthetic building blocks is described. Separation of the E/Z-isomers obtained was achieved by means of chromatography, their configuration was assigned using nmr techniques. Moreover, procedures for the synthesis of the starting ketones (1b - 6b) are given.