trifluoroketone | 21811-29-0

• 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: trifluoroketone
• 英文别名: Trifluoromethoxy radical；Methoxy, trifluoro-
• CAS: 21811-29-0
• 化学式: CF₃O
• 分子量: 85.0056
• InChiKey: KALJDHMOUFYADP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  5
• 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：
  1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  trifluoroketone 在 F 作用下， 生成 三氟甲基次氟酸酯
  参考文献：
  名称：

  CF3O自由基的多重红外光子解离和动力学

  摘要：

  DOI：

  10.1021/j100210a030
• 作为产物：
  描述：

  三氟甲基次氟酸酯 生成 trifluoroketone
  参考文献：
  名称：

  Electronic Spectroscopy of CF3O in a Supersonic Jet: Symmetry and Rotational Structure of a Prototypical Perfluoroalkoxy Radical

  摘要：

  The A <-- X electronic transition of CF3O was observed in a supersonic jet using laser-induced fluorescence. Rotational analysis of the high-resolution spectrum of the origin band is consistent with CF3O having C3v symmetry in both its ground and excited electronic states. The lowest level is best described as 2E3/2 with residual unquenched electronic angular momentum, leading to a significant spin-orbit splitting.

  DOI：

  10.1021/j100062a005

文献信息

• ANTI-AMYLOID COMPOUNDS CONTAINING BENZOFURAZAN
  申请人：Treventis Corporation

  公开号：US20170174641A1

  公开（公告）日：2017-06-22

  In general, among other things, compounds of Formula I are provided: in which R 11 is e.g., 4-(pyrrolidin-1-yl)piperidin-1-yl, N-methyl-3-(pyrrolidin-1-yl)propan-1-amino, N 1 ,N 1 ,N 3 -trimethylpropane-1,3-diamino, N,N-dimethylpiperidin-4-amino, 3-(pyrrolidin-1-ylmethyl)azetidin-1-yl, 3-(pyrrolidin-1-ylmethanon)azetidin-1-yl, or 3-(morpholin-1-ylmethyl)azetidin-1-yl; R 13 is, e.g., phenyl optionally substituted with one or more substituents; and R 12 and R 14 are each independently hydrogen or alkyl. Methods of treatment are also provided.

  一般来说，除了其他事项外，还提供了式I的化合物：其中R11例如为4-(吡咯烷-1-基)哌啶-1-基、N-甲基-3-(吡咯烷-1-基)丙-1-胺、N1,N1,N3-三甲基丙烷-1,3-二胺、N,N-二甲基哌啶-4-胺、3-(吡咯烷-1-基甲基)氮杂环丁烷-1-基、3-(吡咯烷-1-基甲酮)氮杂环丁烷-1-基或3-(吗啉-1-基甲基)氮杂环丁烷-1-基；R13例如为可选择性地被一个或多个取代基取代的苯基；而R12和R14各自独立地为氢或烷基。还提供了治疗方法。
• The CF₃C(O)O₂ Radical. Its UV Spectrum, Self-Reaction Kinetics, and Reaction with NO
  作者：M. Matti Maricq、Joseph J. Szente、Gregory A. Khitrov、Joseph S. Francisco

  DOI：10.1021/jp9532935

  日期：1996.1.1

  Flash photolysis combined with time-resolved UV spectroscopy and transient infrared absorption is used to investigate the reactions of CF3C(O)O2 with itself, CF3O2, and nitric oxide. The UV spectrum of CF3C(O)O2 exhibits two bands, the stronger short wavelength component of which has a maximum cross section of 7.1 × 10-18 cm2 at 207 nm. These bands are used to monitor the disappearance of CF3C(O)O2

  闪光光解结合时间分辨紫外光谱和瞬态红外吸收用于研究CF 3 C（O）O 2与其自身，CF 3 O 2和一氧化氮的反应。CF 3 C（O）O 2的紫外光谱显示两个波段，其中较强的短波分量在207 nm处的最大横截面为7.1×10 -18 cm 2。这些频带被用于监测CF消失3 C（O）O 2和次级CF的形成3 ö 2，得到的自反应速率常数 ×10 -12  ë（270±200）/ T cm 3 s -1。发现CF 3 C（O）O 2和CF 3 O 2之间的交叉反应缓慢，速率常数≤2×10 -12 cm 3 s -1。瞬态红外监测NO的损失和随之而来的NO 2的形成导致CF 3 C（O）O 2与CF 3 C（O）O 2之间的反应速率常数为 ×10 -12  e （563±115）/ T cm 3 s -1。不。该结果暗示CF 3 C（O）O作为氢氟碳化合物（HFCs）大气降解过程中的中间体形成的2个自由基迅速转化为CF
• 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 CF3O2+NO 反应进行了动力学研究。在 Cl 或 NO 相对于 CF3O2 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 CF3O2+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 CF3O2+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 CF3O2+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、CF3O 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 CF3O2+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。
• Kinetic study of the pressure dependence of the reaction CF3O+NO2at 298 K Rate constant measurements (P=0.5–9Torr) and competition between association (CF3ONO2)and disproportionation (CF2O+FNO2)channels
  作者：Francoise Caralp、Marie-The´rèse Rayez、Wendell Forst、Christine Bourbon、Mikhael Brioukov、and Pascal Devolder

  DOI：10.1039/a703761i

  日期：——

  The kinetics of the reaction of the CF3O radical with NO2 has been studied at 298 K at low pressure (0.5–9 Torr of helium) by fast-flow–laser-induced fluorescence (LIF), pyrolysis of a dilute mixture of CF3OOCF3 and He being used as the source of the CF3O radical. In good agreement with the results of Zellner and co-workers (obtained in the pressure range 5–100 Torr), the rate constant has been found to be pressure dependent. All the experimental data were analysed by a multichannel RRKM procedure using the results of abinitio calculations as input data. This revealed that two reaction channels, the association CF3O + NO2 → CF3ONO2 (1a) and the disproportionation CF3O + NO2 → CF2O + FNO2 (1b), must be invoked and they proceed via a common energized adduct CF3ONO2*. The pressure dependence of the branching ratio was predicted by this calculation: the disproportionation channel would be negligible near atmospheric pressure and becomes the major channel at pressure below ca. 0.3 Torr, with a calculated second-order limiting low-pressure value of the rate equal to 3.2 × 10−12 cm3 molecule−1 s−1. The high-pressure limit rate constant obtained is k∞ = (1.65 ± 0.2) × 10−11 cm3 molecule−1 s−1. An analytical representation of the pressure dependence of the rate constant at 298 K is proposed using the conventional Troe expression with an added constant.

  在 298 K 低压（0.5â9 托氦气）条件下，通过快速流激光诱导荧光（LIF）研究了 CF3O 自由基与 NO2 的反应动力学，CF3OOCF3 和 He 的稀释混合物的热解被用作 CF3O 自由基的来源。与 Zellner 和合作者的研究结果（在 5â100 托压力范围内获得）完全一致，发现速率常数与压力有关。以 abinitio 计算结果为输入数据，采用多通道 RRKM 程序对所有实验数据进行了分析。结果表明，必须调用两个反应通道，即联合反应 CF3O + NO2 â CF3ONO2 (1a) 和歧化反应 CF3O + NO2 â CF2O + FNO2 (1b)，它们通过一个共同的通电加合物 CF3ONO2* 进行。该计算预测了支化率的压力依赖性：歧化通道在接近大气压时可以忽略不计，而在压力低于约 0.3 托时则成为主要通道，计算得出的二阶极限低压速率值等于 3.2 à 10â12 cm3 molecâ1 sâ1。高压极限速率常数为 kâ = (1.65 ± 0.2) à 10â11 cm3 moleculeâ1 sâ1。利用带有附加常数的传统特罗（Troe）表达式，提出了 298 K 时速率常数随压力变化的分析方法。
• Kinetics of the reactions of CF3O2 radicals with Cl and I atoms
  作者：Carlos E. Canosa-Mas、Alison Vipond、Richard P. Wayne

  DOI：10.1039/a809357a

  日期：——

  A discharge fast-flow tube equipped with laser-induced fluorescence detection of NO2, produced from the reaction of CF3O2 with NO, and resonance fluorescence detection for Cl and I atoms, has been employed to determine the rate constants for the reactions CF3O2+Cl→products (1) and CF3O2+I→products (2), at T=296±1 K and P=ca. 2 Torr. The rate constants (in cm3 molecule-1 s-1) have been found to be k1=(4.2±0.8)×10-11 and k2=(3.7±0.8)×10-11. Experimental evidence suggests that ClO is a major product of reaction (1), whereas IO is not produced in reaction (2). A brief discussion of the likely pathways of the reactions is presented.

  放电快流管配备激光诱导荧光检测 NO2（由 CF3O2 与 NO 反应产生）以及 Cl 和 I 原子共振荧光检测，用于确定 CF3O2+Cl→ 反应的速率常数产物 (1) 和 CF3O2+I→产物 (2)，在 T=296±1 K 且 P=ca. 2托。速率常数（以 cm3 分子-1 s-1 为单位）被发现为 k1=(4.2±0.8)×10-11 和 k2=(3.7±0.8)×10-11。实验证据表明 ClO 是反应 (1) 的主要产物，而 IO 在反应 (2) 中不产生。简要讨论了可能的反应途径。