| 1509112-13-3

• 分子结构分类: 有机化合物 - 有机氮化合物
• CAS: 1509112-13-3
• 化学式: C₇H₁₀N₂*C₈H₄FI
• 分子量: 368.192
• InChiKey: CIBNQCMODOJXHR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.72
• 重原子数：
  19.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  16.13
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  4-氟苯乙炔 在 4-二甲氨基吡啶 、 碘 作用下， 以 二氯甲烷 为溶剂， 反应 16.0h， 生成
  参考文献：
  名称：

  Serendipity and the Search for Short N---I Halogen Bonds

  摘要：

  The X-ray structure of the complex formed between N,N-dimethylaminopyridine (DMAP) and 1,2-bis(iodoethynyl)benzene is reported. The N---I halogen bond lengths are 2.654 and 2.662 angstrom, approximately 7596 of the sum of the van der Waals radii. On the basis of literature precedent and electrostatic potential calculations, a series of fluorosubstituted iodophenylacetylenes were prepared and individually complexed with dimethylaminopyridine in a search for shorter halogen bonds. A N---I halogen bond distance of 2.680 angstrom was observed in the DMAP complex with 3,5-difluoro(iodoethynyl)benzene, and halogen bond distances of 2.622, 2.676, 2.700, and 2.705 angstrom were observed in the complex of 4-fluoro(iodoethynyl)benzene with DMAP. These N---I bond distances range from 74.3 to 76.6% of the sum of the van der Waals radii.

  DOI：

  10.1021/cg401243h