1,5-C2B3H3-2,3-(CH3)2 | 23883-20-7

• 英文名称: 1,5-C2B3H3-2,3-(CH3)2
• 英文别名: 2,3-Me2-1,5-C2B3H3
• CAS: 23883-20-7
• 化学式: C₄H₉B₃
• 分子量: 89.5485
• InChiKey: UCWXWTTWALMLIQ-ZXZARUISSA-N

计算性质

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

• 作为产物：
  描述：

  pentaborane(9) 、 乙炔 在 氢气 作用下， 生成 2-methyl-1,5-dicarba-closo-pentaborane(5) 、 1,5-C2B3H3-2,3-(CH3)2
  参考文献：
  名称：

  Williams, R. E., Pure and Applied Chemistry, 1972, vol. 29, p. 569 - 583

  摘要：

  DOI：

文献信息

• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: B: B Comp.SVol.1/3, 13.4, page 109 - 116
  作者：

  DOI：——

  日期：——
• Reactions of closo-1,5-C2B3H5 with Cl2 and with BMe3
  作者：Robert C. Dobbie、Emma Wan Distefano、Michael Black、John B. Leach、Thomas Onak

  DOI：10.1016/s0022-328x(00)87279-4

  日期：1976.7
• Existence of <i>C</i>,3-Me₂-<i>closo</i>-1,2-C₂B₃H₃ Refuted by the <i>Ab Initio</i>/IGLO, GIAO-MP2/NMR Method. Attempted Repetition of the Synthesis
  作者：Matthias Hofmann、Mark A. Fox、Robert Greatrex、Paul von Ragué Schleyer、Joseph W. Bausch、Robert E. Williams

  DOI：10.1021/ic960360g

  日期：1996.1.1

  The B-11 chemical shift assignment for the closo-carborane C,3-Me2-1,2-C2B3H3 structure (1a or 1b) is refuted by ab initio/IGLO, GIAO/NMR evaluations. Attempts to reproduce the literature NMR data by examining the computed chemical shifts of many alternative structures failed. Rearrangement of the 1,2-C2B3H5 isomer into the much more stable 1,5-C2B3H5 is computed to involve only a modest energy barrier. Repetition of the thermal (but not the electric discharge) experiments failed to give a compound with the spectroscopic data reported earlier. The original experimental data remain unexplained. Nevertheless, the elimination of the C,3-Me(2)-1,2-C2B3H3 structural assignment removes the sole exception to four established structural patterns of closo-carboranes: (a) carbons tend to occupy sites with the lowest coordination, (b) carbons tend to be nonadjacent in the most thermodynamically stable closo-carboranes, (c) the B-11 NMR of boron atoms with exo-terminal alkyl groups are always found at lower field than those of otherwise identical boron atoms with exo-terminal hydrogens, and (d) exo-terminal delta(H-1)'s normally parallel the delta(B-11) of the boron nuclei to which they are bound.