2-amino-4-methyl-3-nitropyridinium trifluoroacetate | 1251901-04-8

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 2-amino-4-methyl-3-nitropyridinium trifluoroacetate
• CAS: 1251901-04-8
• 化学式: C₂HF₃O₂*C₆H₇N₃O₂
• 分子量: 267.164
• InChiKey: ICMHLCZBNOASTQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.51
• 重原子数：
  18.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  119.35
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  2-氨基-3-硝基-4-甲基吡啶 、 三氟乙酸 以 水 为溶剂， 生成 2-amino-4-methyl-3-nitropyridinium trifluoroacetate
  参考文献：
  名称：

  Order–disorder phase transitions and their influence on the structure and vibrational properties of new hybrid material: 2-Amino-4-methyl-3-nitropyridinium trifluoroacetate

  摘要：

  New organic-organic salt, 2-amino-4-methyl-3-nitropyridinium trifluoroacetate, has been synthesised and characterised by FT-IR, FT-Raman, DSC and single crystal X-ray crystallography. The 2-amino-4-methyl- 3-nitropyridinium trifluoroacetate undergoes a reversible phase transition at similar to 162 K. The X-ray structures, vibrational spectra and quantum chemical DFT calculations (B3LYP/6-31G(d,p) approach) have been analysed for high-temperature and low-temperature modifications of the compound, which both crystallize in orthorhombic space group Pbca with two non-equivalent cations and two anions in the asymmetric unit. Their crystal and molecular structures have been compared and the role of the intermolecular interactions in these crystals has been analysed. The mechanisms of the phase transition have been proposed. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.chemphys.2010.05.013