1,2-Dichloro-3-(2,5-dichlorophenyl)sulfanylbenzene | 1046803-85-3

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 1,2-Dichloro-3-(2,5-dichlorophenyl)sulfanylbenzene
• 英文别名: 1,2-dichloro-3-(2,5-dichlorophenyl)sulfanylbenzene
• CAS: 1046803-85-3
• 化学式: C₁₂H₆Cl₄S
• 分子量: 324.058
• InChiKey: UJKMVQZBPMZDCB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  25.3
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  2,5-二氯苯硫酚 、 2,3-二氯碘苯 在 四(三苯基膦)钯 、 caesium carbonate 作用下， 以 甲苯 为溶剂， 反应 16.0h， 以76%的产率得到1,2-Dichloro-3-(2,5-dichlorophenyl)sulfanylbenzene
  参考文献：
  名称：

  Experimental and theoretical study on IR and NMR spectra of several tetrachlorinated diphenyl sulfides

  摘要：

  Tetrachlorinated diphenyl sulfides (TCDPSs) are environmentally interesting compounds. In this paper, both experimental and theoretical studies on IR and H-1 NMR as well as C-13 NMR chemical shifts of 4 synthesized TCDPSs have been carried out. The optimized geometries were obtained at the B3LYP/6-311G** level by using the Gaussian 03 program. Meanwhile, related spectral parameters were calculated. In addition, the experimental values were compared with the calculated ones. The results show that the scaled theoretical vibration frequencies are in good accordance with the observations, and computed chemical shifts are consistent with the experimental values. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2011.06.008

文献信息

• Experimental and theoretical study on IR and NMR spectra of several tetrachlorinated diphenyl sulfides
  作者：Ruijuan Qu、Xuesheng Zhang、Qi Zhang、Xi Yang、Zunyao Wang、Liansheng Wang

  DOI：10.1016/j.saa.2011.06.008

  日期：2011.10

  Tetrachlorinated diphenyl sulfides (TCDPSs) are environmentally interesting compounds. In this paper, both experimental and theoretical studies on IR and H-1 NMR as well as C-13 NMR chemical shifts of 4 synthesized TCDPSs have been carried out. The optimized geometries were obtained at the B3LYP/6-311G** level by using the Gaussian 03 program. Meanwhile, related spectral parameters were calculated. In addition, the experimental values were compared with the calculated ones. The results show that the scaled theoretical vibration frequencies are in good accordance with the observations, and computed chemical shifts are consistent with the experimental values. (C) 2011 Elsevier B.V. All rights reserved.