| 143667-80-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• CAS: 143667-80-5
• 化学式: C₅H₅OS
• 分子量: 113.16
• InChiKey: OYZXUXRIUMUCBV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  7
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  48.5
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  3-噻吩甲醇 在 二叔丁基过氧化物 作用下， 生成
  参考文献：
  名称：

  Conformational analysis of furyl- and thienylhydroxymethyl radicals

  摘要：

  Low-temperature photolysis of ArCH2OH derivatives (Ar = 2- and 3-furyl and -thienyl) in the presence of Bu(t)OOBu(t) yields the corresponding ArCHOH radicals which can be observed by means of EPR spectroscopy. Each radical displays E and Z rotational conformers due to restricted Ar-C(alpha) rotation. The study of ArCHOMe radicals, as well as of 2-furyl- and 2-thienylhydroxymethyl radicals having a methyl group in position 3 of the ring, allowed us to identify the most stable of the two conformers. The temperature dependence of the a(OH) hfs constant (assigned by deuterium substitution) has been interpreted on the basis of an averaging of ab initio a(OH) hfs constant over the rotation about the C(alpha)-O bond which also allowed us to obtain an estimate of the corresponding rotation barrier.

  DOI：

  10.1021/jo00048a033

文献信息

• Conformational analysis of furyl- and thienylhydroxymethyl radicals
  作者：Mauro A. Cremonini、Lodovico Lunazzi、Giuseppe Placucci、Maurizio Guerra

  DOI：10.1021/jo00048a033

  日期：1992.10

  Low-temperature photolysis of ArCH2OH derivatives (Ar = 2- and 3-furyl and -thienyl) in the presence of Bu(t)OOBu(t) yields the corresponding ArCHOH radicals which can be observed by means of EPR spectroscopy. Each radical displays E and Z rotational conformers due to restricted Ar-C(alpha) rotation. The study of ArCHOMe radicals, as well as of 2-furyl- and 2-thienylhydroxymethyl radicals having a methyl group in position 3 of the ring, allowed us to identify the most stable of the two conformers. The temperature dependence of the a(OH) hfs constant (assigned by deuterium substitution) has been interpreted on the basis of an averaging of ab initio a(OH) hfs constant over the rotation about the C(alpha)-O bond which also allowed us to obtain an estimate of the corresponding rotation barrier.