ethylenediammonium thiosulfate | 32784-74-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 英文名称: ethylenediammonium thiosulfate
• 英文别名: ethylenediamine; thiosulfate；Aethylendiamin; Thiosulfat；ethane-1,2-diamine;sulfurothioic O-acid
• CAS: 32784-74-0
• 化学式: C₂H₈N₂*H₂O₃S₂
• 分子量: 174.245
• InChiKey: NYEUPEHSCCFUCK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.38
• 重原子数：
  9.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  106.41
• 氢给体数：
  4.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  乙二胺 在 ammonium thiosulfate 作用下， 以 水 为溶剂， 反应 1.0h， 以80%的产率得到ethylenediammonium thiosulfate
  参考文献：
  名称：

  Structural and spectral characterization of a new non-centrosymmetric organic thiosulfate

  摘要：

  Aqueous reaction of ammonium thiosulfate with ethylenediamine (en) results in the formation of the title compound (enH(2))[S2O3] (I) (enH(2) = ethylenediammonium) in good yields. Compound 1 was characterized by analytical data, IR, Raman and NMR spectra, X-ray powder pattern and its crystal structure was determined. The structure of 1 which crystallizes in the non-centrosymmetric orthorhombic space group P2(1)2(1)2(1), consists of two crystallographically independent (enH(2))(2+) dications and two unique thiosulfate anions, which are interlinked by three varieties of H-bonding interactions, namely N-H center dot center dot center dot O, N-H center dot center dot center dot S, and C-H center dot center dot center dot O. H-1 and C-13 NMR spectra reveal the purity of 1 while its transparent nature can be evidenced from the UV-Vis-NIR spectral data. In compound 1 which exhibits SHG property, the infrared and Raman spectra confirm the presence of the organic dication and the thiosulfate anion. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2012.09.103