chloroperoxytrifluoromethane | 32755-26-3

• 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: chloroperoxytrifluoromethane
• 英文别名: Chlorperoxytrifluormethan；trifluoromethoxy hypochlorite
• CAS: 32755-26-3
• 化学式: CClF₃O₂
• 分子量: 136.458
• InChiKey: MBHVCOIELKGWNR-UHFFFAOYSA-N

物化性质

• 熔点：
  -132°C
• 沸点：
  -21.98°C (rough estimate)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  7
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  三氟氯乙烯 、 chloroperoxytrifluoromethane 反应 21.0h， 生成 1,1-Dichloro-1,2,2-trifluoro-2-(trifluoromethylperoxy)ethane
  参考文献：
  名称：

  Direct synthesis of fluorocarbon peroxides. III. Addition of chloroperoxytrifluoromethane to olefins

  摘要：

  DOI：

  10.1021/ja00834a004
• 作为产物：
  描述：

  trifluoromethyl hydroperoxide 在 一氟化氯 作用下， 生成 chloroperoxytrifluoromethane
  参考文献：
  名称：

  Direct synthesis of fluorocarbon peroxides. III. Addition of chloroperoxytrifluoromethane to olefins

  摘要：

  DOI：

  10.1021/ja00834a004

文献信息

• Kinetic study of the reactions of CF3O2 radicals with Cl and NO
  作者：Florent Louis、Donald R. Burgess, Jr.、Marie-The´rèse Rayez、Jean-Pierre Sawerysyn

  DOI：10.1039/a905933d

  日期：——

  Kinetic studies of the reactions CF3O2+Cl and CF3O2+NO were performed at room temperature in the gas phase using the discharge flow mass spectrometric technique (DFMS). The reactions were investigated under pseudo-first-order conditions with Cl or NO in large excess with respect to the CF3O2 radicals. The rate constant for the reaction CF3O2+NO was measured at 298 K and the value of (1.6±0.3)×10-11 cm3 molecule-1 s-1 is in very good agreement with all previous values. For the reaction CF3O2+Cl, we obtain a rate constant at 298 K of (4.2±0.8)×10-11 cm3 molecule-1 s-1 in excellent agreement with the only published value. Product analysis shows that this reaction occurs via the major reaction pathway CF3O2+Cl→CF3O+ClO at room temperature. In addition, an abinitio theoretical study was performed to gain insights on the different postulated reaction pathways. There is a significant disagreement between experimental and abinitio values recommended for the formation enthalpies of CF2O, CF3O and related molecules produced in this system. Consequently, we provide self-consistent values of enthalpies based on isodesmic reactions for the CF3O2+Cl reaction system using the G2, G2(MP2) and CBS-Q methods. These values are also compared with BAC-MP4 heats of formation calculated in this work.

  利用放电流质谱技术（DFMS）在室温下对气相中的 CF3O2+Cl 和 +NO 反应进行了动力学研究。在 Cl 或 NO 相对于 自由基大量过量的伪一阶条件下对反应进行了研究。在 298 K 条件下测量了 +NO 反应的速率常数，其值为 (1.6±0.3)×10-11 cm3 molecule-1 s-1，与之前的所有值非常吻合。对于 +Cl 反应，我们在 298 K 时得到的速率常数为 (4.2±0.8)×10-11 cm3 molecule-1 s-1，与唯一公布的数值非常一致。产物分析表明，该反应在室温下通过主要反应途径 +Cl→CF3O+ClO 发生。此外，还进行了一项非比寻常的理论研究，以深入了解不同的假定反应途径。对于该体系中产生的 CF2O、 和相关分子的形成焓，实验值和非比邻推荐值之间存在很大分歧。因此，我们使用 G2、G2(MP2) 和 CBS-Q 方法，根据 +Cl 反应体系的等效反应提供了自洽的焓值。这些值还与本研究中计算的 BAC-MP4 形成热进行了比较。
• Synthesis and reaction chemistry of fluoroxydifluoromethyl fluoroformyl peroxide
  作者：Qun Huang、Darryl D. DesMarteau

  DOI：10.1016/s0022-1139(01)00536-x

  日期：2001.12

  The reaction of bis(fluoroformyl) peroxide 1 with F2 in the presence of CsHF2 of KHF2 produces FOCF2OOC(O)F 2 in 60% yield. The previously known FOCF2OOCF2OF is also obtained as a byproduct along with small amounts of the new compounds FOCF2OOC(O)OOC(O)F 3 and FOCF2OOC(O)OOCF2OF 4. Hydrolysis of 2 affords either FOCF2OOC(O)OOCF2OF 4 or FOCF2OOH 5 in low yield, depending on the reaction conditions.

  在KHF 2的CsHF 2存在下，双（氟甲酰基）过氧化物1与F 2的反应产生FOCF 2 OOC（O）F 2，产率为60％。还与少量新化合物FOCF 2 OOC（O）OOC（O）F 3和FOCF 2 OOC（O）OOCF 2 OF 4一起作为副产物获得了先前已知的FOCF 2 OOCF 2 OF 。2的水解产生FOCF 2 OOC（O）OOCF 2 OF 4或FOCF 2 OOH 5取决于反应条件，收率低。过氧化物的氟化3 - 5提供高收率的相应的氟氧基化合物，并提供结构的进一步证明。