2-(13C-(butylsulfanyl)methyl)-5-(13C-chloromethyl)-1-(3,7-dimethyloctyloxy)-4-methoxybenzene | 583879-85-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-(13C-(butylsulfanyl)methyl)-5-(13C-chloromethyl)-1-(3,7-dimethyloctyloxy)-4-methoxybenzene
• CAS: 583879-85-0
• 化学式: C₂₃H₃₉ClO₂S
• 分子量: 417.058
• InChiKey: XGBRATGGUMTFIC-JVQNMGKOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.7
• 重原子数：
  27.0
• 可旋转键数：
  15.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.74
• 拓扑面积：
  18.46
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-(13C-(butylsulfanyl)methyl)-5-(13C-chloromethyl)-1-(3,7-dimethyloctyloxy)-4-methoxybenzene 在 盐酸 、 tellurium oxide 、 双氧水 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 2.5h， 以1.74 g的产率得到2-(13C-(butylsulfinyl)methyl)-5-(13C-chloromethyl)-1-(3,7-dimethyloctyloxy)-4-methoxybenzene
  参考文献：
  名称：

  Identification and Quantification of Polymerization Defects in ¹³C-Labeled Sulfinyl and Gilch OC₁C₁₀−PPV by NMR Spectroscopy

  摘要：

  By using selectively C-13-labeled sulfinyl and Gilch polymers, only noneliminated groups were demonstrated to be present in significant amounts (ca. 6.9%) in the sulfinyl conjugated OC1C10-PPV. By means of a two-step elimination procedure, this amount could be reduced to a level less than 0.5%. In the Gilch route on the other hand, a tolane-bisbenzyl unit was confirmed to be the main structural defect. Furthermore, noneliminated groups were clearly present. For both polymerization routes no indications for other types of defects such as cross-links or branching, were detected while strong indications for carbonyl type end groups were found. The nature of all "defects" was elucidated by applying liquid 1D and 2D NMR spectroscopy and the amount was calculated based on fully quantitative C-13 NMR spectra.

  DOI：

  10.1021/ma030025t
• 作为产物：
  描述：

  1-[(3,7-二甲基辛基)氧]-4-甲氧基苯 在 盐酸 、 乙酸酐 、 sodium t-butanolate 作用下， 以 甲醇 为溶剂， 反应 74.5h， 生成 2-(13C-(butylsulfanyl)methyl)-5-(13C-chloromethyl)-1-(3,7-dimethyloctyloxy)-4-methoxybenzene
  参考文献：
  名称：

  Identification and Quantification of Polymerization Defects in ¹³C-Labeled Sulfinyl and Gilch OC₁C₁₀−PPV by NMR Spectroscopy

  摘要：

  By using selectively C-13-labeled sulfinyl and Gilch polymers, only noneliminated groups were demonstrated to be present in significant amounts (ca. 6.9%) in the sulfinyl conjugated OC1C10-PPV. By means of a two-step elimination procedure, this amount could be reduced to a level less than 0.5%. In the Gilch route on the other hand, a tolane-bisbenzyl unit was confirmed to be the main structural defect. Furthermore, noneliminated groups were clearly present. For both polymerization routes no indications for other types of defects such as cross-links or branching, were detected while strong indications for carbonyl type end groups were found. The nature of all "defects" was elucidated by applying liquid 1D and 2D NMR spectroscopy and the amount was calculated based on fully quantitative C-13 NMR spectra.

  DOI：

  10.1021/ma030025t