2,4-二硝基甲苯-6-磺酸 | 133-62-0

• 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-6-磺酸
• 英文名称: 2,4-dinitrotoluene-6-sulfonic acid
• 英文别名: 4,6-dinitro-toluene-2-sulfonic acid；4,6-Dinitro-toluol-2-sulfonsaeure；2,4-Dinitrotoluol-6-sulfonsaeure；3.5-Dinitro-o-toluolsulfonsaeure；2-methyl-3,5-dinitrobenzenesulfonic acid
• CAS: 133-62-0
• 化学式: C₇H₆N₂O₇S
• 分子量: 262.2
• InChiKey: KFHPDUJFQBXXQY-UHFFFAOYSA-N

物化性质

• 熔点：
  120 °C
• 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

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-6-磺酸 在 potassium dichromate 作用下， 生成 2-amino-6-sulfo-benzoic acid
  参考文献：
  名称：

  Jones et al., Journal of the Association of Official Agricultural Chemists, 1955, vol. 38, p. 949,958

  摘要：

  DOI：
• 作为产物：
  描述：

  4-硝基甲苯 在 硫酸 、 硝酸 作用下， 反应 2.0h， 以18%的产率得到2,4-二硝基甲苯-6-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

• [EN] HIGH-AND LOW-POTENTIAL, WATER-SOLUBLE, ROBUST QUINONES<br/>[FR] QUINONES ROBUSTES SOLUBLES DANS L'EAU À POTENTIEL FAIBLE ET ÉLEVÉ
  申请人：WISCONSIN ALUMNI RES FOUND

  公开号：WO2018160618A1

  公开（公告）日：2018-09-07

  Substituted hydroquinones, 1,4-quinones, catechols, 1,2-quinones, anthraquinones, and anthrahydroquinones are disclosed herein. The substituted hydroquinones and catechols have the formula: while the substituted 1,4-quinones or 1,2-have the corresponding oxidized structure (1,4- benzoquinones and 1,2-benzoquinones). One or more of R1, R2, R3 and R4 include a sulfonate moiety, a sulfonimide moiety, or a phosphonate moiety, and any of R1, R2, R3 and R4 that do not include one of these moieties include an alkyl, a cycloalkyl, a thioether, a sulfoxide, a sulfone, a haloalkyl, a halogen, a nitrile, an imide, a pyrazole, or combinations thereof. The substituted anthraquinones have the formula: while the substituted anthrahydroquinones have the corresponding reduced structure. One or more of R1-R8 have a sulfonate or phosphate tethered to the ring by a thi other, amine, or ether including one or more alkyl groups. Any of R1-R8 that do not contain one of these moieties include an alkyl, a cycloalkyl, a thiother, a sulfoxide, a sulfone, a haloalkyl, a halogen, a hydroxyl, an alkoxyl, an ether, an amine, or hydrogen The substituted hydroquinones, 1,4-quinones, catechols, 1,2-quinones, anthraquinones, or anthrahydroquinones are soluble in water, stable in aqueous acid solutions, and have useful reduction potentials in the oxidized form. Accordingly, they can be used as redox mediators in emerging technologies, such as in mediated fuel cells or organic-mediator flow batteries.

  本文披露了取代的对苯二酚、1,4-喹啉醌、邻苯二酚、1,2-喹啉醌、蒽醌和蒽氢醌。取代的对苯二酚和邻苯二酚的化学式为：而取代的1,4-喹啉醌或1,2-喹啉醌具有相应的氧化结构（1,4-苯醌和1,2-苯醌）。R1、R2、R3和R4中的一个或多个包括磺酸酯基、磺酰胺基或膦酸酯基，而不包括这些基团之一的R1、R2、R3和R4包括烷基、环烷基、硫醚、亚硫醚、砜、卤代烷基、卤素、腈、酰亚胺、吡唑或其组合。取代的蒽醌的化学式为：而取代的蒽氢醌具有相应的还原结构。R1-R8中的一个或多个通过硫醚、胺或醚与环相连，包括一个或多个烷基。不含这些基团之一的R1-R8包括烷基、环烷基、硫醚、亚硫醚、砜、卤代烷基、卤素、羟基、烷氧基、醚、胺或氢的任何基团。取代的对苯二酚、1,4-喹啉醌、邻苯二酚、1,2-喹啉醌、蒽醌或蒽氢醌在水中溶解，在水酸性溶液中稳定，并且在氧化形式中具有有用的还原电位。因此，它们可以用作新兴技术中的氧化还原中介体，例如在介导燃料电池或有机介质流动电池中。
• Hirwe; Jambhekar, Journal of the Indian Chemical Society, 1934, vol. 11, p. 239,241
  作者：Hirwe、Jambhekar

  DOI：——

  日期：——
• Schwanert, Justus Liebigs Annalen der Chemie, 1877, vol. 186, p. 349
  作者：Schwanert

  DOI：——

  日期：——
• METHOD FOR NON-ENZYMATIC COMBINATION OF NUCLEIC ACID CHAINS
  申请人：JAPAN SCIENCE AND TECHNOLOGY AGENCY

  公开号：US20170283787A1

  公开（公告）日：2017-10-05

  Provided, as a technique for binding a nucleic acid chain and a nucleic acid chain by a natural structure or an analogous structure thereto, is a non-enzymatic nucleic acid chain binding method, which is a method for binding a nucleic acid chain and a nucleic acid chain not via an enzymatic reaction, including a step of reacting a nucleic acid chain having a phosphorothioate group and a nucleic acid chain having a hydroxyl group or amino group in the presence of an electrophile.
• US3975196A
  申请人：——

  公开号：US3975196A

  公开（公告）日：1976-08-17