2-(2,4,6-trinitroanilino)benzoic acid | 7221-21-8

• 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-(2,4,6-trinitroanilino)benzoic acid
• 英文别名: o-picraminobenzoic acid；N-picryl-anthranilic acid；N-Picryl-anthranilsaeure；2'.4'.6'-Trinitro-diphenylamin-carbonsaeure-(2)；2-Pikrylamino-benzoesaeure；2,4,6-Trinitro-diphenylamincarbonsaeure-(2')
• CAS: 7221-21-8
• 化学式: C₁₃H₈N₄O₈
• 分子量: 348.229
• InChiKey: WGTKBFIDYWKWJS-UHFFFAOYSA-N

物化性质

• 沸点：
  499.9±45.0 °C(Predicted)
• 密度：
  1.710±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  187
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  2-(2,4,6-trinitroanilino)benzoic acid 在 五氯化磷 、 苯 作用下， 生成 N-picryl-anthraniloyl chloride
  参考文献：
  名称：

  Schroeter; Eisleb, Justus Liebigs Annalen der Chemie, 1909, vol. 367, p. 158

  摘要：

  DOI：
• 作为产物：
  描述：

  2,4,6-三硝基氯苯 、 邻氨基苯甲酸 在 乙醇 作用下， 生成 2-(2,4,6-trinitroanilino)benzoic acid
  参考文献：
  名称：

  Wedekind, Chemische Berichte, 1900, vol. 33, p. 431

  摘要：

  DOI：

文献信息

• 2,3-Dimethoxy-10-oxostrychnidinium 2-(2,4,6-trinitroanilino)benzoate monohydrate: a 1:1 proton-transfer salt of brucine with<i>o</i>-picraminobenzoic acid
  作者：Graham Smith、Urs D. Wermuth

  DOI：10.1107/s010827011102782x

  日期：2011.8.15

  In the structure of the title 1:1 proton-transfer compound of brucine with 2-(2,4,6-trinitroanilino) benzoic acid, C23H27-N2O4+center dot C13H7N4O8-center dot H2O, the brucinium cations form classic undulating ribbon substructures through overlapping head-to-tail interactions, while the anions and the three related partial solvent water molecules (having occupancies of 0.73, 0.17 and 0.10) occupy the interstitial regions of the structure. The cations are linked to the anions directly through N-H center dot center dot center dot OCOO- hydrogen bonds and indirectly by the three water molecules, which form similar conjoint cyclic bridging units [graph set R-2(4)(8)] through O-H center dot center dot center dot O-C=O and O-H center dot center dot center dot OCOO- hydrogen bonds, giving a two-dimensional layered structure. Within the anion, intramolecular N-H center dot center dot center dot OCOO- and N-H center dot center dot center dot O-nitro hydrogen bonds result in the benzoate and picrate rings being rotated slightly out of coplanarity [inter-ring dihedral angle = 32.50 (14)degrees]. This work provides another example of the molecular selectivity of brucine in forming stable crystal structures, and also represents the first reported structure of any form of the guest compound 2-(2,4,6-trinitroanilino) benzoic acid.
• Schroeter; Eisleb, Justus Liebigs Annalen der Chemie, 1909, vol. 367, p. 158
  作者：Schroeter、Eisleb

  DOI：——

  日期：——
• Wedekind, Chemische Berichte, 1900, vol. 33, p. 431
  作者：Wedekind

  DOI：——

  日期：——

表征谱图