2,6-二硝基甲苯-3-磺酸 | 226711-10-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2,6-二硝基甲苯-3-磺酸
• 英文名称: 2,6-dinitrotoluene-3-sulfonic acid
• 英文别名: 3-methyl-2,4-dinitrobenzenesulfonic acid
• CAS: 226711-10-0
• 化学式: C₇H₆N₂O₇S
• 分子量: 262.2
• InChiKey: PNMMYPNEHJVPCA-UHFFFAOYSA-N

物化性质

• 密度：
  1.723±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  154
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2,3,6-三硝基甲苯 在 sodium sulfite 作用下， 以 水 为溶剂， 以9%的产率得到2,6-二硝基甲苯-3-磺酸
  参考文献：
  名称：

  Synthesis of reference substances for highly polar metabolites of nitroaromatic compounds

  摘要：

  Transformation processes of nitroaromatic compounds (NAC) lead to polar and highly hydrophilic metabolites. For the unequivocal identification of proposed metabolites reference substances are needed. Since most of them are not commercially available, their synthesis was done in our group. In many cases no satisfying synthesis schemes were found in the literature. In this communication, we therefore describe the preparation, structural elucidation and separation of 17 compounds. Many of the newly synthesized analytes were found in various water samples from a former ammunition plant, (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0045-6535(98)00518-9

文献信息

• Synthesis of reference substances for highly polar metabolites of nitroaromatic compounds
  作者：Torsten C. Schmidt、Klaus Steinbach、Ulf Buetehorn、Kerstin Heck、Ute Volkwein、Gottfried Stork

  DOI：10.1016/s0045-6535(98)00518-9

  日期：1999.6

  Transformation processes of nitroaromatic compounds (NAC) lead to polar and highly hydrophilic metabolites. For the unequivocal identification of proposed metabolites reference substances are needed. Since most of them are not commercially available, their synthesis was done in our group. In many cases no satisfying synthesis schemes were found in the literature. In this communication, we therefore describe the preparation, structural elucidation and separation of 17 compounds. Many of the newly synthesized analytes were found in various water samples from a former ammunition plant, (C) 1999 Elsevier Science Ltd. All rights reserved.