| 122855-74-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并呋喃
• CAS: 122855-74-7
• 化学式: C₆H₁₈N₃OP*C₁₃H₆N₂O₇
• 分子量: 481.402
• InChiKey: CZWYWMLADINTLZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.88
• 重原子数：
  33.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  163.51
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  六甲基磷酰三胺 、 2',4,4',6-tetranitro-2-carboxybiphenyl 生成
  参考文献：
  名称：

  Structure of the complex of (1:1) 1-carboxy-3,7-dinitrodibenzofurane with hexamethylphosphoric acid triamide

  摘要：

  An x-ray structural investigation was carried out on the 1:1-complex of 1-carboxy-3,7-dinitrodibenzofurane with hexamethylphosphoric acid triamide (sp. gr. P1BAR, Z = 2, diffractometer, 1093 reflections, direct methods, R = 0.052). The carboxy-dinitrodibenzofurane molecule was almost planar. The dihedral angle between the six membered rings was 2.1-degrees, the functional groups in positions 1, 3, 7 were rotated by 7.0-degrees (COOH), 6.2 and 0.9-degrees (NO2). Oxygen atoms and solvent molecules were linked into the crystals by a strong OH...O bond 2.503 angstrom, formed by oxygen atoms of the carboxyl and phosphoryl groups.

  DOI：

  10.1007/bf00751911