Cyano(trifluoro)boranuide | 79735-04-9

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: Cyano(trifluoro)boranuide
• CAS: 79735-04-9
• 化学式: CBF₃N
• 分子量: 93.8239
• InChiKey: HPDLDNJOBKNUNN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  6
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  三甲基氰硅烷 、 N,N,N,N-tetraethylammonium tetrafluoroborate 在 三甲基氯硅烷 作用下， 反应 24.0h， 生成 Cyano(trifluoro)boranuide
  参考文献：
  名称：

  Syntheses of Tricyanofluoroborates M[BF(CN)₃] (M = Na, K): (CH₃)₃SiCl Catalysis, Countercation Effect, and Reaction Intermediates

  摘要：

  Potassium tricyanofluoroborate, K[BF(CN)(3)], which is the starting material for tricyanofluoroborate room-temperature ionic liquids [N. Ignatev et al. J. Fluorine Chem., submitted] was obtained on a molar scale (140 g) from Na[BF4] and (CH3)(3)SiCN with a purity of up to 99.9%. The initial product of the reaction that was catalyzed by (CH3)(3)SiCl was Na[BF(CN)(3)]center dot(CH3)(3)SiCN that was characterized by multinuclear NMR and vibrational spectroscopy, elemental analysis, differential scanning calorimetry, and single-crystal X-ray diffraction. Na[BF(CN)(3)]center dot(CH3)(3)SiCN was converted to K[BF(CN)(3)] via a simple extraction protocol. The catalytic effect of (CH3)(3)SiCl was evaluated and some intermediates of the reaction, including the isocyanoborate anion [BF(NC)(CN)(2)](-), were identified using multinuclear NMR and vibrational spectroscopy. K[BF2(CN)(2)] also reacted with (CH3)(3)SiCN in the presence of (CH3)(3)SiCl, to result in K[BF(CN)(3)]. The interpretation of the experimental observations was supported by data derived from density functional theory (DFT) calculations. In addition, the influence of selected countercations of the tetrafluoroborate anion on the progress of the (CH3)(3)SiCl-catalyzed reaction was studied. The fastest reaction was observed for Na[BF4], while the conversion of [BF4]- to [BF(CN)(3)](-) was slower with the countercation K+. Li[BF4] and [Et4N][BF4] were converted under the reaction conditions applied to Li[BF2(CN)(2)] and [Et4N][BF2(CN)(2)] only.

  DOI：

  10.1021/ic503077c