Trifluoromethyl formate | 85358-65-2

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 卤代烷
• 英文名称: Trifluoromethyl formate
• CAS: 85358-65-2
• 化学式: C₂HF₃O₂
• 分子量: 114.024
• InChiKey: XZHNVYDCJNNJEQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  7
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  Trifluoromethyl formate 在 1,2-二氢吡啶 作用下， 以 水 为溶剂， 生成 trifluoromethoxymethanol
  参考文献：
  名称：

  评价有机氢化物供体作为还原二氧化碳和金属结合形式的试剂

  摘要：

  已经测试了多种有机氢化物供体（OHD）作为在二氧化碳的活化和还原过程中将氢化物转移至甲酰铁络合物的试剂。理论计算表明，在计划涉及OHD合作性的系统时，选择OHD和溶剂至关重要。强烈考虑了金属中心可能使甲酸酯失活而发生氢化物侵蚀的可能性，因为通常而言，与有机甲酸酯或甲酸相比，与金属中心络合时，甲酸酯基团具有更多的共振稳定能。实验证明1，2-二氢吡啶不是有效的二氧化碳还原剂。

  DOI：

  10.1021/acs.organomet.8b00600
• 作为产物：
  描述：

  三氟甲基甲基醚 在 水 、 氧气 、 臭氧 作用下， 24.85 ℃ 、13.33 kPa 条件下， 生成 氟光气 、 二氧化碳 、 Trifluoromethyl formate
  参考文献：
  名称：

  使用环境反应室研究 CF3OCH3 和 CF3OC(O)H 与 OH 自由基反应的动力学和机理

  摘要：

  The atmospheric chemistry of CF3OCH3, a possible HCFCs/HFCs substitute was studied using a smog chamber/FTIR technique. The ether was reacted with OH radicals prepared by photolysis of ozone in 100 Torr of an H2O/O-2/He gas mixture in a 1 m(3) temperature-controlled chamber. Using a relative rate method, k(OH + CF3OCH3) = (4.22 +/- 0.84) x 10(-12) exp[(-1750 +/- 350)/T] cm(3) molecule(-1) s(-1) over the temperature range 268-308 K. The rate constant at 298 K was (1.19 +/- 0.14) x 10(-14) cm(3) molecule(-1) s(-1). The products of the OH radical initiated degradation of CF3OCH3 were investigated in 100-230 Torr of an O-2/He gas mixture at 298 K using in situ FTIR spectroscopy. k(OH + CF3OC(O)H) = (1.68 +/- 0.20) x 10(-14) cm(3) molecule(-1) s(-1) at 298 K was determined. The major products of the oxidation of CF3OC(O)H were COF2 and CO2. These results are discussed with respect to the atmospheric chemistry of CF3OCH3 and CF3OC(O)H.

  DOI：

  10.1021/jp010137r

文献信息

• Evaluation of Organic Hydride Donors as Reagents for the Reduction of Carbon Dioxide and Metal-Bound Formates
  作者：Timothy E. Elton、Graham E. Ball、Mohan Bhadbhade、Leslie D. Field、Stephen B. Colbran

  DOI：10.1021/acs.organomet.8b00600

  日期：2018.11.12

  A variety of organic hydride donors (OHDs) have been tested as reagents for the transfer of hydride to iron formato complexes in the activation and reduction of carbon dioxide. Theoretical calculations show that the selection of OHD and solvent is crucial when planning systems involving OHD cooperativity. Strong consideration is given to the likelihood that metal centers may deactivate formate to hydride

  已经测试了多种有机氢化物供体（OHD）作为在二氧化碳的活化和还原过程中将氢化物转移至甲酰铁络合物的试剂。理论计算表明，在计划涉及OHD合作性的系统时，选择OHD和溶剂至关重要。强烈考虑了金属中心可能使甲酸酯失活而发生氢化物侵蚀的可能性，因为通常而言，与有机甲酸酯或甲酸相比，与金属中心络合时，甲酸酯基团具有更多的共振稳定能。实验证明1，2-二氢吡啶不是有效的二氧化碳还原剂。
• Kinetics and Mechanisms for the Reactions of CF₃OCH₃ and CF₃OC(O)H with OH Radicals Using an Environmental Reaction Chamber
  作者：L. Chen、S. Kutsuna、K. Nohara、K. Takeuchi、T. Ibusuki

  DOI：10.1021/jp010137r

  日期：2001.12.1

  The atmospheric chemistry of CF3OCH3, a possible HCFCs/HFCs substitute was studied using a smog chamber/FTIR technique. The ether was reacted with OH radicals prepared by photolysis of ozone in 100 Torr of an H2O/O-2/He gas mixture in a 1 m(3) temperature-controlled chamber. Using a relative rate method, k(OH + CF3OCH3) = (4.22 +/- 0.84) x 10(-12) exp[(-1750 +/- 350)/T] cm(3) molecule(-1) s(-1) over the temperature range 268-308 K. The rate constant at 298 K was (1.19 +/- 0.14) x 10(-14) cm(3) molecule(-1) s(-1). The products of the OH radical initiated degradation of CF3OCH3 were investigated in 100-230 Torr of an O-2/He gas mixture at 298 K using in situ FTIR spectroscopy. k(OH + CF3OC(O)H) = (1.68 +/- 0.20) x 10(-14) cm(3) molecule(-1) s(-1) at 298 K was determined. The major products of the oxidation of CF3OC(O)H were COF2 and CO2. These results are discussed with respect to the atmospheric chemistry of CF3OCH3 and CF3OC(O)H.