(E)-2-[(3-carboxyphenylimino)methyl]phenoxyacetic acid | 1416322-12-7

• 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: (E)-2-[(3-carboxyphenylimino)methyl]phenoxyacetic acid
• CAS: 1416322-12-7
• 化学式: C₁₆H₁₃NO₅
• 分子量: 299.283
• InChiKey: UBADGIWAFWCLBY-RQZCQDPDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  22.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  96.19
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  2-甲酰苯氧乙酸 、 间氨基苯甲酸 以 甲醇 为溶剂， 反应 3.0h， 以30%的产率得到(E)-2-[(3-carboxyphenylimino)methyl]phenoxyacetic acid
  参考文献：
  名称：

  Synthesis, characterization, crystal structure and theoretical approach of (E)-2-[(3-carboxylphenylimino)methylene]phenoxyacetic acid

  摘要：

  The title compound, (E)-2-[(3-carboxylphenylimino)methyl]phenoxyacetic acid (C16H13NO5), had been synthesized and characterized by FT-IR, UV-vis spectrum, fluorescence spectrum, elemental analysis, electrochemistry and single crystal X-ray diffraction techniques. Crystallographic analysis show that non-covalent C-H center dot center dot center dot Cg and inter-molecular hydrogen bonding interactions assemble the 3D network structure of the title compound. Moreover, the vibrational frequencies of the title compound in the ground state had been calculated using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-31G* and 6-31+G(d) basis set, respectively. The results of the calculational optimized molecular structure, absorption spectra and fluorescence emission are exhibited and compared with the experimental results of X-ray diffraction, UV-vis spectrum and fluorescence spectrum, respectively. In addition, frontier molecular orbitals (FMOs), mulliken charges, wiberg bond index and molecular electrostatic potential (MEP) were executed by the RB3LYP/6-31+G(d) method. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2012.10.028

文献信息

• US4046916A
  申请人：——

  公开号：US4046916A

  公开（公告）日：1977-09-06