| 96503-52-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• CAS: 96503-52-5
• 化学式: C₁₂H₁₀O₂
• 分子量: 187.199
• InChiKey: VGKONPUVOVVNSU-QBZHADDCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.77
• 重原子数：
  14.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  26.3
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  在 三氯化铝 作用下， 生成
  参考文献：
  名称：

  Mass spectral studies of naphthoflavones

  摘要：

  AbstractThe electron impact induced fragmentations of the five possible naphthoflavones have been studied with the aid of low‐ and high‐resolution measurements, metastable decompositions and isotope labelling using either deuterium or carbon‐13 atoms. All compounds show both the direct expulsion of a CO residue from the carbonyl group and the retro Diels–Alder cleavage. The abundant [M–H]+ ion has been formulated as the substituted β‐tropolone species, which, in the case of β‐naphthoflavone, is in competition with a pentacyclic species arising from the elimination of H‐5 as evidenced in the spectrum of 5‐d‐β‐naphthoflavone. Other previously unsuspected ions are also in evidence.

  DOI：

  10.1002/oms.1210220802
• 作为产物：
  描述：

  萘酚 、 乙酰氯-1-13C 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Mass spectral studies of naphthoflavones

  摘要：

  AbstractThe electron impact induced fragmentations of the five possible naphthoflavones have been studied with the aid of low‐ and high‐resolution measurements, metastable decompositions and isotope labelling using either deuterium or carbon‐13 atoms. All compounds show both the direct expulsion of a CO residue from the carbonyl group and the retro Diels–Alder cleavage. The abundant [M–H]+ ion has been formulated as the substituted β‐tropolone species, which, in the case of β‐naphthoflavone, is in competition with a pentacyclic species arising from the elimination of H‐5 as evidenced in the spectrum of 5‐d‐β‐naphthoflavone. Other previously unsuspected ions are also in evidence.

  DOI：

  10.1002/oms.1210220802