cesium hydridotris(trifluoromethyl)borate | 908831-70-9

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机氟化物
• 英文名称: cesium hydridotris(trifluoromethyl)borate
• CAS: 908831-70-9
• 化学式: C₃HBF₉*Cs
• 分子量: 351.743
• InChiKey: HLHZRPBJXFSFQA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.48
• 重原子数：
  14.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  cesium hydridotris(trifluoromethyl)borate 、 fluorine 以 neat (no solvent) 为溶剂， 生成 cesium fluoro-tris(trifluoromethyl)borate
  参考文献：
  名称：

  Cesium Hydridotris(trifluoromethyl)borate, Cs[(CF₃)₃BH]

  摘要：

  Treatment of Cs[(CF3)(3)BNH2] with the aminating agent H2NOSO3H in aqueous solution allowed the isolation of pure Cs[(CF3)(3)BH], which is stable up to 300 degrees C. Due to the strong electron-withdrawing effect of the CF3 substituents, the [(CF3)(3)BH](-) anion behaves as a very unreactive hydride. It is stable in concentrated hydrochloric acid for many days but reacts cleanly with F-2, Cl-2, and Br-2 to the corresponding haloborates. The molecular structure was determined by single-crystal X-ray diffraction. Crystal data: orthorhombic, space group Pnma; a = 11.4296(5) angstrom, b = 7.9510(4) angstrom, c = 9.7268(5) angstrom; V = 883.94(7) angstrom(3), Z = 4; R1 = 0.0294, wR2 = 0.0818. The anions exhibit only Cs symmetry in the lattice. The natural and deuterated anions were characterized by IR, Raman, and multinuclear NMR spectroscopy; vibrational assignments were supported by DFT calculations. QTAIM charges derived from the B3LYP electron density are given for [(CF3)(3)BH](-) and several related anions.

  DOI：

  10.1021/ic0604361
• 作为产物：
  描述：

  ammine tris(trifluoromethyl)borane 、 cesiumhydroxide monohydrate 、 水 、 hydroxylamine-O-sulfonic acid 以 水 为溶剂， 以5%的产率得到cesium hydridotris(trifluoromethyl)borate
  参考文献：
  名称：

  Cesium Hydridotris(trifluoromethyl)borate, Cs[(CF₃)₃BH]

  摘要：

  Treatment of Cs[(CF3)(3)BNH2] with the aminating agent H2NOSO3H in aqueous solution allowed the isolation of pure Cs[(CF3)(3)BH], which is stable up to 300 degrees C. Due to the strong electron-withdrawing effect of the CF3 substituents, the [(CF3)(3)BH](-) anion behaves as a very unreactive hydride. It is stable in concentrated hydrochloric acid for many days but reacts cleanly with F-2, Cl-2, and Br-2 to the corresponding haloborates. The molecular structure was determined by single-crystal X-ray diffraction. Crystal data: orthorhombic, space group Pnma; a = 11.4296(5) angstrom, b = 7.9510(4) angstrom, c = 9.7268(5) angstrom; V = 883.94(7) angstrom(3), Z = 4; R1 = 0.0294, wR2 = 0.0818. The anions exhibit only Cs symmetry in the lattice. The natural and deuterated anions were characterized by IR, Raman, and multinuclear NMR spectroscopy; vibrational assignments were supported by DFT calculations. QTAIM charges derived from the B3LYP electron density are given for [(CF3)(3)BH](-) and several related anions.

  DOI：

  10.1021/ic0604361