2,4-二硝基甲苯-3-磺酸钠 | 63348-71-0

• 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: 2,4-二硝基甲苯-3-磺酸钠
• 中文别名: 3-甲基-2,6-二硝基苯磺酸
• 英文名称: 2,4-dinitrotoluene-3-sulfonic acid
• 英文别名: 3-methyl-2,6-dinitrobenzenesulfonic acid
• CAS: 63348-71-0
• 化学式: C₇H₆N₂O₇S
• 分子量: 262.2
• InChiKey: IDXQNVNKGCTBKD-UHFFFAOYSA-N

物化性质

• 密度：
  1.723

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

安全信息

• 海关编码：
  2904909090

反应信息

• 作为反应物：
  描述：

  2,4-二硝基甲苯-3-磺酸钠 在 硫化氢 、 氨 作用下， 以 水 为溶剂， 反应 1.0h， 以28%的产率得到4-氨基-2-硝基-3-甲苯磺酸
  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
• 作为产物：
  描述：

  1-甲基-2,3,4-三硝基苯 在 sodium sulfite 作用下， 以 水 为溶剂， 反应 0.5h， 以29%的产率得到2,4-二硝基甲苯-3-磺酸钠
  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

• METHODS FOR PRODUCING AMINONITROBENZOIC ACIDS
  申请人：Wright Christopher

  公开号：US20100094046A1

  公开（公告）日：2010-04-15

  Methods of producing aminonitrobenzoic acids are disclosed. A dinitrobenzoic acid may be reduced to an aminonitrobenzoic acid. In some specific embodiments, 2,6-dinitrobenzoic acid may be converted to 2-amino-6-nitrobenzoic acid. An end product may be used as an intermediate in the manufacture of various compounds including agricultural chemicals and pharmaceuticals.

  本文揭示了生产氨基硝基苯甲酸的方法。可以将二硝基苯甲酸还原为氨基硝基苯甲酸。在某些特定实施例中，可以将2,6-二硝基苯甲酸转化为2-氨基-6-硝基苯甲酸。最终产品可以用作各种化合物的中间体，包括农药和制药。
• Brady; Hewetson; Klein, Journal of the Chemical Society, 1924, vol. 125, p. 2402
  作者：Brady、Hewetson、Klein

  DOI：——

  日期：——
• Gornall; Robinson, Journal of the Chemical Society, 1926, p. 1984
  作者：Gornall、Robinson

  DOI：——

  日期：——
• Process for preparing 2-amino-6-nitro-benzoic acid
  申请人：PerkinElmer Health Sciences, Inc.

  公开号：EP2349980B1

  公开（公告）日：2018-09-26
• US4150055A
  申请人：——

  公开号：US4150055A

  公开（公告）日：1979-04-17