3-bromo-N′-(2-hydroxy-5-methoxybenzylidene)benzohydrazide | 1322024-75-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 3-bromo-N′-(2-hydroxy-5-methoxybenzylidene)benzohydrazide
• 英文别名: 3-bromo-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
• CAS: 1322024-75-8
• 化学式: C₁₅H₁₃BrN₂O₃
• 分子量: 349.184
• InChiKey: CDANFDIRLULWJU-RQZCQDPDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  70.9
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-羟基-5-甲氧基苯甲醛 、 3-溴苄肼 以 乙醇 为溶剂， 反应 1.0h， 以83%的产率得到3-bromo-N′-(2-hydroxy-5-methoxybenzylidene)benzohydrazide
  参考文献：
  名称：

  Crystal structures of aroylhydrazones derived from 5-methoxysalicylaldehyde

  摘要：

  Two new aroylhydrazones 3-bromo-N'-(2-hydroxy-5-methoxybenzylidene)benzohydrazide (1) and 4-hydroxy-3-methoxy-N'-(2-hydroxy-5-methoxybenzylidene)benzohydrazide (2), derived from 5-methoxysalicylaldehyde, are prepared and determined by means of infrared and H-1 NMR spectroscopy and single crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic space group P2(1)/n with a = 5.9406(7) , b = 31.833(3) , c = 7.6460(8) , beta = 94.522(4)A degrees, V = 1441.4(3) (3), Z = 4. Compound 2 crystallizes in the monoclinic space group P2(1)/c with a = 14.3471(9) , b = 11.3893(7) , c = 9.6853(6) , beta = 94.063(2)A degrees, V = 1578.6(2) (3), Z = 4. Both molecules have very similar bond lengths and angles. The crystal structures of both compounds are stabilized by N-H...O and O-H...O hydrogen bonds as well as pi...pi interactions.

  DOI：

  10.1134/s002247661306022x