1-propyl-3-borinene | 143775-63-7

• 分子结构分类: 有机化合物
• 英文名称: 1-propyl-3-borinene
• 英文别名: 1-propyl-3,6-dihydro-2H-borinine
• CAS: 143775-63-7
• 化学式: C₈H₁₅B
• 分子量: 122.018
• InChiKey: IIOKZBUJGUXUTH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.85
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  1-propyl-3-borinene 以 neat (no solvent) 为溶剂， 生成 1-propyl-2-borinene 、 1-propyl-2-methyl-2-borolene
  参考文献：
  名称：

  通过连续的1,3-硼移位确定2,4-戊二烯基二丙基硼烷异构体互变的自由活化能

  摘要：

  The fluxional behavior of the E (4a) and Z (4b) isomers of 2,4-pentadienyldipropylborane has been studied by dynamic H-1 and C-13 NMR spectroscopy. Activation barriers have been determined for degenerate metallotropic rearrangements of 4a and 4b and for 4a reversible 4b interconversion by complete line shape analysis of C-13 DNMR spectra. The data obtained suggest, that only 1,3 shifts of BPr2 groups take place in both isomers rather than 1,5 sigmatropic shifts.

  DOI：

  10.1021/om00060a022
• 作为产物：
  描述：

  (E)-2,4-pentadienyldipropylborane 、 (Z)-2,4-pentadienyldipropylborane 以 neat (no solvent) 为溶剂， 生成 1-propyl-3-borinene
  参考文献：
  名称：

  通过连续的1,3-硼移位确定2,4-戊二烯基二丙基硼烷异构体互变的自由活化能

  摘要：

  The fluxional behavior of the E (4a) and Z (4b) isomers of 2,4-pentadienyldipropylborane has been studied by dynamic H-1 and C-13 NMR spectroscopy. Activation barriers have been determined for degenerate metallotropic rearrangements of 4a and 4b and for 4a reversible 4b interconversion by complete line shape analysis of C-13 DNMR spectra. The data obtained suggest, that only 1,3 shifts of BPr2 groups take place in both isomers rather than 1,5 sigmatropic shifts.

  DOI：

  10.1021/om00060a022