3-deuterio-pyrrole | 23717-50-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 3-deuterio-pyrrole
• 英文别名: 3-Deuterio-pyrrol；3-deuterio-1H-pyrrole
• CAS: 23717-50-2
• 化学式: C₄H₅N
• 分子量: 68.0825
• InChiKey: KAESVJOAVNADME-MICDWDOJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  5
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  15.8
• 氢给体数：
  1
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  吡咯 在 甲基碘化镁 、 乙醚 作用下， 生成 3-deuterio-pyrrole 、 2-deuteropyrrole
  参考文献：
  名称：

  Microwave Determination of the Structure of Pyrrole

  摘要：

  A number of deuterated pyrroles have been prepared and their microwave spectra recorded. For each isotopic species the two 1→2 transitions observable around 20 000 MHz were localized together with a number of Q-lines in the 17 400—26 000 MHz region scanned. For all isotopic molecules rotational constants were calculated. In this way seven mutually independent numerical data were obtained which is insufficient for a direct calculation of the nine geometrical parameters of pyrrole. Additional assumptions as to the length of the two C, H bonds lead to definite models for pyrrole.

  DOI：

  10.1063/1.1742597