methyl 1-phenyl-3,4-dioxo-2-naphthalenecarboxylate | 142381-91-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: methyl 1-phenyl-3,4-dioxo-2-naphthalenecarboxylate
• 英文别名: methyl 3,4-dioxo-1-phenylnaphthalene-2-carboxylate
• CAS: 142381-91-7
• 化学式: C₁₈H₁₂O₄
• 分子量: 292.291
• InChiKey: WBHCMXKXVFYVNA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  60.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  (8-Oxo-1-phenyl-10,11,12-trioxa-tricyclo[7.2.1.0^2,7]dodeca-2(7),3,5-trien-9-yl)-acetic acid methyl ester 在 platinum(IV) oxide 氢气 、 锌 作用下， 生成 methyl 1-phenyl-3,4-dioxo-2-naphthalenecarboxylate
  参考文献：
  名称：

  Spectroscopic and crystal structure analyses of methyl 1-phenyl-3,4-dioxo-2-naphthalenecarboxylate, C18H12O4

  摘要：

  The crystal and molecular structure of methyl 1-phenyl-3,4-dioxo-2-naphthalenecarboxylate, C18H12O4, has been determined from three-dimensional, single-crystal X-ray diffraction data. The compound crystallizes in the monoclinic space group Cc(No. 9, C(S)4) with a = 9.837(2), b = 16.397(3), c = 8.706(1) angstrom, beta = 94.88(1)-degrees, Z = 4, D = 1.38(1) Mg m-3, and D(x) = 1.388 Mg m-3. The phasing model was determined by direct methods and the final full-matrix least-squares refinement yielded R = 0.0363 and R(w) = 0.0405 for 1374 unique reflections. Optical, infrared, NMR, and UV-VIS analyses have also been carried out. The molecules in the crystal lattice are held together by van der Waals forces.

  DOI：

  10.1007/bf01199532