2,2-Dimethylpropyl(difluoro)borane | 237741-23-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 硼酸衍生物
• 英文名称: 2,2-Dimethylpropyl(difluoro)borane
• CAS: 237741-23-0
• 化学式: C₅H₁₁BF₂
• 分子量: 119.95
• InChiKey: OLDSPTQDCXAEKS-UHFFFAOYSA-N

物化性质

• 沸点：
  75.2±23.0 °C(Predicted)
• 密度：
  0.833±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.46
• 重原子数：
  8
• 可旋转键数：
  1
• 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：
  2

反应信息

• 作为反应物：
  描述：

  2,2-Dimethylpropyl(difluoro)borane 在 Na/K alloy 作用下， 以 正戊烷 为溶剂， 以2.2%的产率得到hypercloso-B4(CH2(t)Bu)4
  参考文献：
  名称：

  Novel tetraalkyltetraboranes of the type B4R4, B4H2R4 and B4H4R4

  摘要：

  The reduction of RBHal(2) (Hal = F, Cl, Br) with Na/K alloy gives the tetraboranes B4R4, B4H2R4 or their mixtures, depending on temperature, reaction time and solvent. We describe here (B4Bu4)-Bu-t, B-4((CH2Bu)-Bu-t)(4) (B4H2Bu4)-Bu-t, B4H2((CH2Bu)-Bu-t)(4) and B4H2(CMe2Et)(4). (B4Bu2)-Bu-t((CH2Bu)-Bu-t)(2) is formed by reducing the diborane Cl-B(Bu-t)-B((CH2Bu)-Bu-t)-Cl with Li. The conversion of (B4H2Bu4)-Bu-t into (B4H4Bu4)-Bu-t proceeds in three steps: (i) reduction (-->[(B4H2Bu4)-Bu-t](2-)); (ii)first protonation (-->[(B4H3Bu4)-Bu-t](-)), and (iii) second protonation (-->(B4H4Bu4)-Bu-t). The hypercloso-species B4R4 have: tetrahedral structures. The two opposite edges of a B-4 tetrahedron of the closo-B4H2R4 are bridged by H atoms (D-2d). The nido-species have a bicyclobutane-type B-4 skeleton; three of the four outside edges are bridged by H atoms; two terminal ligands are bound to one of the B atoms: H in exo- and Bu-t in endo-position (C-1). Structural evidence is based on low-temperature NMR spectra, ab initio geometries, and IGLO(DZ) calculations of the B-11 NMR shifts. Dynamical behavior of bridging H atoms is indicated by the NMR spectra at higher temperature. (C) 1999 Elsevier Science S.A. Pill rights reserved.

  DOI：

  10.1016/s0020-1693(99)00058-4
• 作为产物：
  描述：

  硼酸三甲酯 、 1-溴-2,2-二甲基丙烷 、 三氟化硼 在 Mg 作用下， 以 乙醚 为溶剂， 以15%的产率得到2,2-Dimethylpropyl(difluoro)borane
  参考文献：
  名称：

  Novel tetraalkyltetraboranes of the type B4R4, B4H2R4 and B4H4R4

  摘要：

  The reduction of RBHal(2) (Hal = F, Cl, Br) with Na/K alloy gives the tetraboranes B4R4, B4H2R4 or their mixtures, depending on temperature, reaction time and solvent. We describe here (B4Bu4)-Bu-t, B-4((CH2Bu)-Bu-t)(4) (B4H2Bu4)-Bu-t, B4H2((CH2Bu)-Bu-t)(4) and B4H2(CMe2Et)(4). (B4Bu2)-Bu-t((CH2Bu)-Bu-t)(2) is formed by reducing the diborane Cl-B(Bu-t)-B((CH2Bu)-Bu-t)-Cl with Li. The conversion of (B4H2Bu4)-Bu-t into (B4H4Bu4)-Bu-t proceeds in three steps: (i) reduction (-->[(B4H2Bu4)-Bu-t](2-)); (ii)first protonation (-->[(B4H3Bu4)-Bu-t](-)), and (iii) second protonation (-->(B4H4Bu4)-Bu-t). The hypercloso-species B4R4 have: tetrahedral structures. The two opposite edges of a B-4 tetrahedron of the closo-B4H2R4 are bridged by H atoms (D-2d). The nido-species have a bicyclobutane-type B-4 skeleton; three of the four outside edges are bridged by H atoms; two terminal ligands are bound to one of the B atoms: H in exo- and Bu-t in endo-position (C-1). Structural evidence is based on low-temperature NMR spectra, ab initio geometries, and IGLO(DZ) calculations of the B-11 NMR shifts. Dynamical behavior of bridging H atoms is indicated by the NMR spectra at higher temperature. (C) 1999 Elsevier Science S.A. Pill rights reserved.

  DOI：

  10.1016/s0020-1693(99)00058-4