bis(2-methoxyphenyl) oxalate

• 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: bis(2-methoxyphenyl) oxalate
• 英文别名: bis(2-methoxyphenol) oxalate；diguaiacyl oxalate；oxalic acid bis-(2-methoxy-phenyl ester)；Bis-(2-methoxy-phenyl)-oxalat；Oxalsaeure-bis-(2-methoxy-phenylester)
• 化学式: C₁₆H₁₄O₆
• 分子量: 302.284
• InChiKey: FMWUHZGTVMHBPZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  22
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  71.1
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  草酰氯 、 木榴油 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成 bis(2-methoxyphenyl) oxalate
  参考文献：
  名称：

  Synthesis, molecular structure, spectroscopic analysis, thermodynamic parameters and molecular modeling studies of (2-methoxyphenyl)oxalate

  摘要：

  The aim of this study is to find out the molecular characteristic and structural parameters that govern the chemical behavior of a new (2-methoxyphenyl)oxalate compound and to compare predictions made from theory with experimental observations. The title compound, (2-methoxyphenyl)oxalate, (I), (C16H14O6), has been synthesized. The compound has been characterized by elemental analysis, IR, H-1 NMR, C-13 NMR spectroscopies and single crystal X-ray diffraction techniques. Optimized molecular structure, harmonic vibrational frequencies, H-1 and C-13 NMR chemical shifts have been investigated by B3LYP/6-31G(d,p) method using density functional theory (DFT). The calculated results show that the predicted geometry can well reproduce structural parameters. In addition, global chemical reactivity descriptors, molecular electrostatic potential map (MEP), frontier molecular orbitals (FMOs), Mulliken population method and natural population analysis (NPA) and thermodynamic properties have also been studied. The energetic behavior of title compound has been examined in solvent media using polarizable continuum model (PCM). (c) 2015 Elsevier B.V. All rights reserved,

  DOI：

  10.1016/j.molstruc.2015.01.039

文献信息

• Adams; Gilman, Journal of the American Chemical Society, 1915, vol. 37, p. 2719
  作者：Adams、Gilman

  DOI：——

  日期：——
• Miksic; Pinterovic, Glasnik Hemiskog drustva Kraljevine Jugoslavije, 1930, vol. 1, # 2, p. 9,11
  作者：Miksic、Pinterovic

  DOI：——

  日期：——
• Bischoff; v. Hedenstroem, Chemische Berichte, 1902, vol. 35, p. 3449
  作者：Bischoff、v. Hedenstroem

  DOI：——

  日期：——
• US5847231A
  申请人：——

  公开号：US5847231A

  公开（公告）日：1998-12-08
• Catalyst free PET and PEF polyesters using a new traceless oxalate chain extender
  作者：Kevin van der Maas、Daniel H. Weinland、Robert-Jan van Putten、Bing Wang、Gert-Jan M. Gruter

  DOI：10.1039/d4gc02791d

  日期：——

  When producing PET the metal catalyst (typically Sb) remains in the polymer. This raises concerns as our food and the air we breathe is contaminated with PET microplastics. Here we report the production of metal-free PET using a small amount of DGO.