2,5-dichloroanilinium picrate | 55338-63-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 2,5-dichloroanilinium picrate
• 英文别名: 2,5-dichloro-aniline; picrate；2,5-Dichlor-anilin; Picrat；2.5-Dichloranilin-Pikrinsaeure-Komplex；2,5-Dichloroanilinium picrate；(2,5-dichlorophenyl)azanium;2,4,6-trinitrophenolate
• CAS: 55338-63-1
• 化学式: C₆H₃N₃O₇*C₆H₅Cl₂N
• 分子量: 391.124
• InChiKey: HKNJGVNFTIYPPY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.69
• 重原子数：
  25
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  184
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  2,5-二氯苯胺 、 苦味酸 以 水 为溶剂， 生成 2,5-dichloroanilinium picrate
  参考文献：
  名称：

  Experimental and theoretical studies of 2,5-dichloroanilinium picrate

  摘要：

  Organic 2,5-dichloroanilinium picrate crystal was grown by using slow evaporation solution technique. The lattice parameter was estimated by powder X-ray diffraction. The absence of absorption at around Nd:YAG fundamental wavelength was confirmed by ultraviolet-visible absorption study. The vibrational analyses confirm the various functional groups present in the grown crystal. The NMR study confirms the presence of chemical environment of hydrogen in the title crystal. The thermogravimetric (TG), differential thermal analysis (DTA) and differential scanning calorimetry (DSC) traces reveals the thermal stability of the compound. The second harmonic generation (SHG) of the crystal was confirmed by Kurtz Perry powder technique. The theoretical studies such as first-order hyperpolarizability (beta), molecular orbitals, electronic excitation and electrostatic potential (ESP) were performed using Gaussian 03W software at HF/6-31G (d) level. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2013.10.047