3-((3-formyl-2-hydroxy-5-methylbenzylidene)amino)-4-hydroxybenzoic acid | 1437063-83-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-((3-formyl-2-hydroxy-5-methylbenzylidene)amino)-4-hydroxybenzoic acid
• CAS: 1437063-83-6
• 化学式: C₁₆H₁₃NO₅
• 分子量: 299.283
• InChiKey: RBUHGZMWKRDQBU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.67
• 重原子数：
  22.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  107.19
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3-((3-formyl-2-hydroxy-5-methylbenzylidene)amino)-4-hydroxybenzoic acid 、 zinc(II) acetate dihydrate 以 甲醇 为溶剂， 反应 2.0h， 以68%的产率得到
  参考文献：
  名称：

  Self-assembled nanostructures of specially designed Schiff-bases and their zinc complexes: Preparation, characterization and photoluminescence property

  摘要：

  Four specially designed Schiff bases 2-formyl-4-R-6-(3N-4-hydroxybenzoicacid)-iminomethyl-phenolato (where R = methyl/tert-butyl/chloro for L1, L2, L3 respectively) and 2-(3N-4-hydroxybenzoicacid)-iminomethyl-phenolato (L4) having ability to form hydrogen bonding and their zinc complexes (1-4) have been synthesized and characterized. These complexes gave various types of nano-sized materials via self-assembly in solid state. FE-SEM was employed to investigate their morphology. Using a variety of analytical techniques such as elemental analysis, infrared spectroscopy (FT-IR), ESI-MS and H-1 NMR spectroscopy, a consistent picture of structures of these complexes are obtained. All the Schiff-bases and their zinc complexes exhibit photoluminescence property. Density functional theory calculation has been performed to rationalize the origin of the spectral bands of the ligands as well as the complexes. (C) 2013 Published by Elsevier B.V.

  DOI：

  10.1016/j.molstruc.2013.03.051
• 作为产物：
  描述：

  2,6-二甲酰-4-甲基苯酚 、 3-氨基-4-羟基苯甲酸 以 乙醇 为溶剂， 反应 6.0h， 以69%的产率得到3-((3-formyl-2-hydroxy-5-methylbenzylidene)amino)-4-hydroxybenzoic acid
  参考文献：
  名称：

  Self-assembled nanostructures of specially designed Schiff-bases and their zinc complexes: Preparation, characterization and photoluminescence property

  摘要：

  Four specially designed Schiff bases 2-formyl-4-R-6-(3N-4-hydroxybenzoicacid)-iminomethyl-phenolato (where R = methyl/tert-butyl/chloro for L1, L2, L3 respectively) and 2-(3N-4-hydroxybenzoicacid)-iminomethyl-phenolato (L4) having ability to form hydrogen bonding and their zinc complexes (1-4) have been synthesized and characterized. These complexes gave various types of nano-sized materials via self-assembly in solid state. FE-SEM was employed to investigate their morphology. Using a variety of analytical techniques such as elemental analysis, infrared spectroscopy (FT-IR), ESI-MS and H-1 NMR spectroscopy, a consistent picture of structures of these complexes are obtained. All the Schiff-bases and their zinc complexes exhibit photoluminescence property. Density functional theory calculation has been performed to rationalize the origin of the spectral bands of the ligands as well as the complexes. (C) 2013 Published by Elsevier B.V.

  DOI：

  10.1016/j.molstruc.2013.03.051