cesium;difluoro-bis(trifluoromethyl)boranuide | 72035-27-9

• 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: cesium;difluoro-bis(trifluoromethyl)boranuide
• CAS: 72035-27-9
• 化学式: C₂BF₈*Cs
• 分子量: 319.726
• InChiKey: HUKUDONVMRYBFB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.43
• 重原子数：
  12
• 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：
  0
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  cesium hydroxide 、 以 水 为溶剂， 生成 cesium;difluoro-bis(trifluoromethyl)boranuide
  参考文献：
  名称：

  Das bis(trifluoromethyl)-difluoroborat-anion

  摘要：

  DOI：

  10.1016/s0022-328x(00)87855-9

文献信息

• Halogenation of (CF₃)₃B·NH₃:  <i>N</i>,<i>N</i>-Dihaloamino- and Halo-tris(trifluoromethyl)borates [(CF₃)₃B−NX₂]^- and [(CF₃)₃B−X]^-, X = F, Cl, Br
  作者：David J. Brauer、Hans Bürger、Yonas Chebude、Gottfried Pawelke

  DOI：10.1021/ic990352a

  日期：1999.9.1

  (CF3)(3)B . NH3 (1) reacts with cesium hypochlorite or hypobromite to form the respective N,N-dichloroamina- or N,N-dibromoamino-tris(trifluoromethyl)borates Cs[(CF3)(3)B-NCl2] (2) or Cs[(CF3)(3)B-NBr2] (3). Fluorination of 2 or 3 in CH3CN yields Cs[(CF3)(3)B-NF2] (4) and Cs[(CF3)(3)B-F] (5). The fluorination reactions produce numerous byproducts; one of these, Cs[(CF3)(3)B-NH-COCBr3] (6), has been isolated from the reaction of 3. Compound 5 was also formed when 2 or 3 was treated with AgF2. Pyrolysis of 2 at 190 degrees C and 3 at 140 degrees C. yielded the haloborates Cs[(CF3)(3)B-Cl] (7) and Cs[(CF3)(3)B-Br] (8), respectively. The constitution of the novel berates has been deduced from multinuclear NMR, IR, Raman, and mass spectra. The structures of 6, 7, 8, and Cs[(CF3)(3)B-NH2 x (CF3)(3)B -NH3] (1a) have been investigated by single-crystal X-ray diffraction. 1a: C6H5B2CSF18N2, monoclinic, C2/c, a = 22.802(5) Angstrom, b = 7.0965(13) Angstrom, c = 11.000(2) Angstrom, beta = 102.79(2)degrees, Z = 4, R1 = 0.0374, wR2 = 0.0945. 6: C5HBBr3CsF9NO, monoclinic, C2/c, a = 20.121(4) Angstrom, b = 16.765(3) Angstrom, c = 10.005(2) Angstrom, beta = 118.416(12)degrees, Z = 8 R1 = 0.0680, wR2 = 0.1766. 7: C3BClCsF9, cubic, P2(1)3, a = 9.8059(9) Angstrom, Z = 4, R1 = 0.0252, wR2 = 0.0639, 8: C3BBrCsF9, cubic, P2(1)3, a = 9.9001(14) Angstrom, Z = 4, R1 = 0.0631, wR2 = 0.1490.

  (CF3)3B·NH3（1）与铯次氯酸盐或次溴酸盐反应，生成相应的N,N-二氯氨基或N,N-二溴氨基三(三氟甲基)硼酸铯Cs[( )3B-NCl2]（2）或Cs[( )3B-NBr2]（3）。在CH3CN中对2或3进行氟化，得到Cs[( )3B-NF2]（4）和Cs[( )3B-F]（5）。氟化反应产生大量副产物；其中之一，Cs[( )3B-NH-COCBr3]（6），已从3的反应中分离出来。当2或3与AgF2处理时，也会形成5。在190°C下对2进行热解，在140°C下对3进行热解，分别生成卤化硼Cs[( )3B-Cl]（7）和Cs[( )3B-Br]（8）。新型硼酸盐的结构已通过多核NMR、红外、拉曼和质谱分析得出。6、7、8以及Cs[( )3B-NH2 x ( )3B-NH3]（1a）的结构已在单晶X射线衍射中进行了研究。 1a：C6H5B2CSF18N2，单斜晶系，C2/c，a = 22.802(5)Å，b = 7.0965(13)Å，c = 11.000(2)Å，β = 102.79(2)°，Z = 4，R1 = 0.0374，wR2 = 0.0945。 6：C5HBBr3CsF9NO，单斜晶系，C2/c，a = 20.121(4)Å，b = 16.765(3)Å，c = 10.005(2)Å，β = 118.416(12)°，Z = 8，R1 = 0.0680，wR2 = 0.1766。 7：C3BClCsF9，立方晶系，P2(1)3，a = 9.8059(9)Å，Z = 4，R1 = 0.0252，wR2 = 0.0639。 8：C3BBrCsF9，立方晶系，P2(1)3，a = 9.9001(14)Å，Z = 4，R1 = 0.0631，wR2 = 0.1490。
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: F: PerFHalOrg.SVol.1, 3.2, page 28 - 33
  作者：

  DOI：——

  日期：——
• Fluoroborates by Cleavage of Trimethylamine-bis(trifluoromethyl)boranes with NEt3 × 3 HF. Structures of C6F5(CF3)2B · NMe3, K[C6H5CH2(CF3)2BF], and K[C6H5(CF3)2BF]
  作者：David J. Brauer、Hans Bürger、Regina Hübinger、Gottfried Pawelke

  DOI：10.1002/1521-3749(200104)627:4<679::aid-zaac679>3.3.co;2-t

  日期：2001.4