5-butyl-3,3-bis(perfluorophenyl)-1,4-diphenyl-2,3-dihydro-1H-1,3-thiaborol-1-ium-3-uide | 1311031-12-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二噻烷
• 英文名称: 5-butyl-3,3-bis(perfluorophenyl)-1,4-diphenyl-2,3-dihydro-1H-1,3-thiaborol-1-ium-3-uide
• CAS: 1311031-12-5
• 化学式: C₃₁H₂₁BF₁₀S
• 分子量: 626.369
• InChiKey: ZOIPVDFJVFFPGL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.01
• 重原子数：
  43.0
• 可旋转键数：
  7.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  茴香硫醚 在 n-BuLi 作用下， 以 乙醚 、 正己烷 、 甲苯 为溶剂， 生成 5-butyl-3,3-bis(perfluorophenyl)-1,4-diphenyl-2,3-dihydro-1H-1,3-thiaborol-1-ium-3-uide
  参考文献：
  名称：

  The Thioether–Methyleneborane (PhSCH₂B(C₆F₅)₂)₂: Synthesis and Reactivity with Donors and Alkynes

  摘要：

  2-Bromothioanisole, or thioanisole, was lithiated and subsequently reacted with ClB(C6F5)(2) to yield a new compound with the empirical formulation PhSCH2B(C6F5)(2), 1. NMR data at low temperature as well as X-ray crystallographic data confirmed this species to be the dimer (PhSCH2B(C6F5)(2))(2), although an equilibrium governs the interconversion of monomer to dimer at room temperature. Compound 1 reacts with PtBu3 or OPEt3 to form adducts PhSCH2B(C6F5)(2)(L) (L = PtBu3 2, OPEt3 3) in 85% and 87% yield, respectively. Compound 1 also reacts with alkynes, namely, PhCCH, C4H9CCH, PhCCC4H9, C2H5CCC2H5, and PhCCPh, to give the species (PhSCH2B(C6F5)(2))(R'C=CR) (R = H, R' = Ph 4, C4H9 5, R = Ph, R' = C4H9 6, R = R' = C2H5 7, Ph 8) in yields in the range 70-92%. X-ray crystallographic analysis of 8 confirmed the five-membered zwitterionic heterocyclic formulation.

  DOI：

  10.1021/om200336t