2-(4-Methyl-3-nitrophenyl)-1,3,2-dioxaborinane

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-(4-Methyl-3-nitrophenyl)-1,3,2-dioxaborinane
• 化学式: C₁₀H₁₂BNO₄
• 分子量: 221.021
• InChiKey: QSJDSAYYNOVVTP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.04
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  64.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-甲基-3-硝基苯硼酸 、 1,3-丙二醇 以 乙酸乙酯 为溶剂， 反应 0.5h， 生成 2-(4-Methyl-3-nitrophenyl)-1,3,2-dioxaborinane
  参考文献：
  名称：

  Derivatization and mass spectrometric investigations of substituted benzeneboronic acids. The use of linked scanning during gas chromatography mass spectrometry

  摘要：

  AbstractSubstituted benzeneboronic acids are important intermediates in the synthesis of support matrices for affinity chromatography but their analysis by mass spectrometry is hindered by thermal reactions in the ion source. A simple derivatization with 1,2‐ or 1,3‐diols removes this difficulty and imparts sufficient volatility for application of gas chromatography/mass spectrometry. The mass spectra of the resulting boronate esters are discussed with reference to high resolution measurements, isotope labelling studies and observation of metastable ions. ortho Substituents are shown to interact strongly during fragmentation. Linked scanning at constant B/E was used to characterize fragmentation pathways and the compatibility of linked scanning and GC/MS is reported.

  DOI：

  10.1002/oms.1210171010

文献信息

• Derivatization and mass spectrometric investigations of substituted benzeneboronic acids. The use of linked scanning during gas chromatography mass spectrometry
  作者：Colin Longstaff、Malcolm Edward Rose

  DOI：10.1002/oms.1210171010

  日期：1982.10

  AbstractSubstituted benzeneboronic acids are important intermediates in the synthesis of support matrices for affinity chromatography but their analysis by mass spectrometry is hindered by thermal reactions in the ion source. A simple derivatization with 1,2‐ or 1,3‐diols removes this difficulty and imparts sufficient volatility for application of gas chromatography/mass spectrometry. The mass spectra of the resulting boronate esters are discussed with reference to high resolution measurements, isotope labelling studies and observation of metastable ions. ortho Substituents are shown to interact strongly during fragmentation. Linked scanning at constant B/E was used to characterize fragmentation pathways and the compatibility of linked scanning and GC/MS is reported.