1,10-phenanthroline-5,6-dione:2-formylphenoxyacetic acid | 1618093-13-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 1,10-phenanthroline-5,6-dione:2-formylphenoxyacetic acid
• CAS: 1618093-13-2
• 化学式: C₉H₈O₄*C₁₂H₆N₂O₂
• 分子量: 390.352
• InChiKey: CKNJAPBCPOSMOD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.49
• 重原子数：
  29.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  123.52
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  1,10-邻二氮杂菲-5,6-二酮 、 2-甲酰苯氧乙酸 以 乙醇 、 水 为溶剂， 以84%的产率得到1,10-phenanthroline-5,6-dione:2-formylphenoxyacetic acid
  参考文献：
  名称：

  Molecular structure investigation of organic cocrystals of 1,10-phenanthroline-5,6-dione with aryloxyacetic acid: A combined experimental and theoretical study

  摘要：

  Two organic cocrystals namely, 1,10-phenanthroline-5,6-dione:2-naphthoxyacetic acid [(phendione) (2-naa)] (1) and 1,10-phenanthroline-5,6-dione:2-formylphenoxyacetic acid [(phendione)(2-fpaa)] (2) were synthesized and studied by single crystal XRD, FT-IR, NMR, thermogravimetric, and powder X-ray diffraction analysis. The molecular properties of cocrystals were studied using density functional theory (DFT), basis set B3LYP/6-31G(d,p). Both cocrystals are stabilized through intermolecular hydrogen bonding (O-H center dot center dot center dot N). The total electron density and molecular electrostatic potential surfaces of the cocrystals were constructed by NBO analysis using B3LYP/6-31G(d,p) method to display the electrostatic potential (electron + nuclei) distribution. The energy gap between HOMO and LUMO was measured for both cocrystals. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2014.05.020