7-acetyl-5-bromo-6-hydroxy-3-methyl-benzo[b]furan-2-carboxylic acid | 109222-34-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并呋喃
• 英文名称: 7-acetyl-5-bromo-6-hydroxy-3-methyl-benzo[b]furan-2-carboxylic acid
• 英文别名: 7-acetyl-5-bromo-6-hydroxy-3-methyl-1-benzofuran-2-carboxylic acid
• CAS: 109222-34-6
• 化学式: C₁₂H₉BrO₅
• 分子量: 313.104
• InChiKey: WELLOYWEFXWWFY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  87.7
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  铜 、 7-acetyl-5-bromo-6-hydroxy-3-methyl-benzo[b]furan-2-carboxylic acid 在 高氯酸四甲基铵 作用下， 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  Two coordination modes around the Cu(II) cations in complexes with benzo[b]furancarboxylic acids

  摘要：

  Three Cu(II) complexes with derivatives of the benzo[b]furancarboxylic acid have been synthesized and characterized by the elemental and thermal analyses, and IR spectroscopy. The geometry of metal-ligand interaction for all compounds has been described using X-ray absorption spectroscopy and for one of them by X-ray crystallography. Two mononuclear Cu(II) complexes, with 7-acetyl-5-bromo-6-hydroxy-3-methylbenzo[b]furan-2-carboxylic and 6-acetyl-5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acids, exhibit a tetra-fold coordination, CuO4. The Cu(II) cation in crystals with 7-acetyl-6-methoxy-3-methyl-benzo[b]furan-2-carboxylic acid is penta-coordinated; the bridging COO groups and ethanol molecule stabilize the dinuclear center Cu2O10. The powdered form of this complex is based on the Cu2O8 units, indicating the absence of the ethanol molecules. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.cplett.2013.01.011