5-methanesulfonyl-N-methyl-2-nitroaniline | 651044-35-8

• 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: 5-methanesulfonyl-N-methyl-2-nitroaniline
• 英文别名: 5-(Methanesulfonyl)-N-methyl-2-nitroaniline；N-methyl-5-methylsulfonyl-2-nitroaniline
• CAS: 651044-35-8
• 化学式: C₈H₁₀N₂O₄S
• 分子量: 230.244
• InChiKey: FIXNVIGEUZJZJT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  100
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3-methanesulfonyl-N-methylphenylnitramine 在 硫酸 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 1.0h， 生成 3-methanesulfonyl-N-methyl-2-nitroaniline 、 5-methanesulfonyl-N-methyl-2-nitroaniline 、 3-methanesulfonyl-N-methyl-4-nitroaniline
  参考文献：
  名称：

  Rearrangement products of 3-methanesulfonyl-N-methyl-N-nitroaniline

  摘要：

  Two isomeric products (C8H10N2O4S) of the rearrangement of 3-methanesulfonyl-N-methyl-N-nitroaniline have been investigated, viz. 3-methanesulfonyl-N-methyl-2-nitroaniline, which was the main product of the rearrangement, and 5-methanesulfonyl-N-methyl-2-nitroaniline. In both molecules, the aromatic rings are appreciably deformed towards ortho-quinonoidal geometry by electronic and steric interactions. The crystal structure is stabilized, in both cases, by weak C-H...O hydrogen bonds.

  DOI：

  10.1107/s0108270103017888

文献信息

• Rearrangement products of 3-methanesulfonyl-<i>N</i>-methyl-<i>N</i>-nitroaniline
  作者：Bartosz Zarychta、Zdzisław Daszkiewicz、Janusz B. Kyzioł、Jacek Zaleski

  DOI：10.1107/s0108270103017888

  日期：2003.10.15

  Two isomeric products (C8H10N2O4S) of the rearrangement of 3-methanesulfonyl-N-methyl-N-nitroaniline have been investigated, viz. 3-methanesulfonyl-N-methyl-2-nitroaniline, which was the main product of the rearrangement, and 5-methanesulfonyl-N-methyl-2-nitroaniline. In both molecules, the aromatic rings are appreciably deformed towards ortho-quinonoidal geometry by electronic and steric interactions. The crystal structure is stabilized, in both cases, by weak C-H...O hydrogen bonds.