| 1309387-62-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1309387-62-9
• 化学式: C₁₆H₁₄BrN₃O
• 分子量: 344.211
• InChiKey: ZWKVXSKZLNGWJJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.39
• 重原子数：
  21.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  47.78
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  烟酸 、 在 三乙胺 作用下， 以 丙酮 为溶剂， 反应 5.0h， 以50.6%的产率得到3-(1H-benzo[d][1,2,3]triazol-1-yl)-1-oxo-1-m-tolylpropan-2-yl-nicotinate
  参考文献：
  名称：

  Synthesis, characterization, crystal structure and DFT studies on 3-(1H-benzo[d][1,2,3]triazol-1-yl)-1-oxo-1-m-tolylpropan-2-yl-nicotinate

  摘要：

  3-(1H-Benzo[d][1,2,3]triazol-1-yl)-1-oxo-1-m-tolylpropan-2-yl-nicotinate (BOTN) has been synthesized and characterized by elemental analysis, IR, UV-vis and fluorescence spectroscopy. Its crystal structure has also been determined by X-ray single crystal diffraction. For BOTN, density functional theory (DFT) calculations of the structure and vibrational frequencies have been performed at B3LYP/6-311G** level. The comparisons between the experimental vibrational frequencies and the predicted data show that B3LYP/6-311G** method can simulate the IR of BOTN on the whole. Based on the vibration analysis, thermodynamic properties of BOTN have been calculated. The correlative equations between the thermodynamic properties and the temperatures have also been listed. The experimental UV-vis spectra present two peaks and theoretical UV-vis spectra obtained by TD-DFT method exhibit three peaks. The comparison between them suggests that the B3LYP/6-311G** method can only approximately simulate the UV-vis spectra of BOTN. The fluorescence determination reveals two emission bands at 423 and 489 nm, respectively. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2011.02.040
• 作为产物：
  描述：

  3-(Benzotriazol-1-yl)-1-m-tolylpropan-1-one 在 溴 、 sodium acetate 作用下， 以 溶剂黄146 为溶剂， 反应 8.0h， 生成
  参考文献：
  名称：

  Synthesis, characterization, crystal structure and DFT studies on 3-(1H-benzo[d][1,2,3]triazol-1-yl)-1-oxo-1-m-tolylpropan-2-yl-nicotinate

  摘要：

  3-(1H-Benzo[d][1,2,3]triazol-1-yl)-1-oxo-1-m-tolylpropan-2-yl-nicotinate (BOTN) has been synthesized and characterized by elemental analysis, IR, UV-vis and fluorescence spectroscopy. Its crystal structure has also been determined by X-ray single crystal diffraction. For BOTN, density functional theory (DFT) calculations of the structure and vibrational frequencies have been performed at B3LYP/6-311G** level. The comparisons between the experimental vibrational frequencies and the predicted data show that B3LYP/6-311G** method can simulate the IR of BOTN on the whole. Based on the vibration analysis, thermodynamic properties of BOTN have been calculated. The correlative equations between the thermodynamic properties and the temperatures have also been listed. The experimental UV-vis spectra present two peaks and theoretical UV-vis spectra obtained by TD-DFT method exhibit three peaks. The comparison between them suggests that the B3LYP/6-311G** method can only approximately simulate the UV-vis spectra of BOTN. The fluorescence determination reveals two emission bands at 423 and 489 nm, respectively. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2011.02.040