methyl 2-methylseleninylbenzoate | 80014-48-8

• 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: methyl 2-methylseleninylbenzoate
• 英文别名: 2-methylseleninyl-benzoic acid methyl ester；InChI=1/C9H10O3Se/c1-12-9(10)7-5-3-4-6-8(7)13(2)11/h3-6H,1-2H
• CAS: 80014-48-8
• 化学式: C₉H₁₀O₃Se
• 分子量: 245.137
• InChiKey: IULYNPAINMURQW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.73
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  o-(methoxycarbonyl)selenoanisole 在 叔丁基过氧化氢 作用下， 以 氯仿 为溶剂， 反应 20.0h， 以55%的产率得到methyl 2-methylseleninylbenzoate
  参考文献：
  名称：

  The structure of 2-carboxyphenyl methyl selenoxide, its sodium salt and related compounds in solution, studied by1H,13C and77Se NMR

  摘要：

  Abstract1H, 13C and 77Se NMR spectra of 2‐carboxyphenyl methyl selenoxides, 2‐carboxyphenyl phenyl selenoxides, their sodium salts and related compounds have been measured to determine their structures in solution. The 77Se NMR chemical shifts and the J(77Se, 13C) values were found to be particularly useful in distinguishing between selenuranes and selenoxides. The downfield shifts of 286‐536 and 587‐667 ppm from selenoanisoles are characteristic of the corresponding selenuranes and selenoxides, respectively. The couplings were 61‐65 and 77‐81 Hz for the selenuranes and selenoxides, respectively. The effects of salt formation on the NMR parameters are also discussed. The results show that the carboxylic acids have the cyclic selenurane structure, whereas the salts are acyclic selenoxides.

  DOI：

  10.1002/mrc.1270200210

文献信息

• The structure of 2-carboxyphenyl methyl selenoxide, its sodium salt and related compounds in solution, studied by1H,13C and77Se NMR
  作者：Warö Nakanishi、Yoshitsugu Ikeda、Hiizu Iwamura

  DOI：10.1002/mrc.1270200210

  日期：1982.10

  Abstract1H, 13C and 77Se NMR spectra of 2‐carboxyphenyl methyl selenoxides, 2‐carboxyphenyl phenyl selenoxides, their sodium salts and related compounds have been measured to determine their structures in solution. The 77Se NMR chemical shifts and the J(77Se, 13C) values were found to be particularly useful in distinguishing between selenuranes and selenoxides. The downfield shifts of 286‐536 and 587‐667 ppm from selenoanisoles are characteristic of the corresponding selenuranes and selenoxides, respectively. The couplings were 61‐65 and 77‐81 Hz for the selenuranes and selenoxides, respectively. The effects of salt formation on the NMR parameters are also discussed. The results show that the carboxylic acids have the cyclic selenurane structure, whereas the salts are acyclic selenoxides.

表征谱图