(2E)-3-(5-hydroxy-4-oxo-4H-chromen-3-yl)acrylonitrile | 945614-47-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: (2E)-3-(5-hydroxy-4-oxo-4H-chromen-3-yl)acrylonitrile
• 英文别名: (2E)-3-(5-hydroxy-4-oxo-4H-chromen-3-yl)-2-propenenitrile；(E)-3-(5-hydroxy-4-oxochromen-3-yl)prop-2-enenitrile
• CAS: 945614-47-1
• 化学式: C₁₂H₇NO₃
• 分子量: 213.192
• InChiKey: FMTIIPYIZUGFFA-NSCUHMNNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  70.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (2E)-3-(5-hydroxy-4-oxo-4H-chromen-3-yl)acrylonitrile 、 乙烯基乙醚 以 二氯甲烷 为溶剂， 反应 72.0h， 以27%的产率得到(3α,4aβ)-3-ethoxy-9a-(1-ethoxyethyl)-8-hydroxy-9-oxo-4,4a,9,9a-tetrahydro-3H-xanthene-2-carbonitrile
  参考文献：
  名称：

  Heredia-Moya, Jorge; Krohn, Karsten; Floerke, Ulrich, Heterocycles, 2007, vol. 71, # 6, p. 1327 - 1345

  摘要：

  DOI：
• 作为产物：
  描述：

  (三苯基膦)乙腈 、 5-hydroxy-4-oxo-4H-1-benzopyran-3-carboxaldehyde 以 甲苯 为溶剂， 反应 2.0h， 以60%的产率得到(2Z)-3-(5-hydroxy-4-oxo-4H-chromen-3-yl)acrylonitrile
  参考文献：
  名称：

  (2Z)-3-(5-Hydroxy-4-oxo-4H-chromen-3-yl)acrylonitrile

  摘要：

  The title compound, C12H7NO3, consists of a chromone moiety substituted in position 3 with an acrylonitrile group in a Z configuration. The two planar groups are twisted with respect to one another. The only significant hydrogen bond in the structure is an intramolecular O-H center dot center dot center dot O bond. pi-pi contacts connecting aromatic groups and C-H center dot center dot center dot O intermolecular weak interactions lead to a supramolecular layer arrangement.

  DOI：

  10.1107/s0108270105004841

文献信息

• (2<i>Z</i>)-3-(5-Hydroxy-4-oxo-4<i>H</i>-chromen-3-yl)acrylonitrile
  作者：Ramiro Araya-Maturana、Jorge Heredia-Moya、Hernán Pessoa-Mahana、Boris Weiss-López、Juan Carlos Muñoz

  DOI：10.1107/s0108270105004841

  日期：2005.4.15

  The title compound, C12H7NO3, consists of a chromone moiety substituted in position 3 with an acrylonitrile group in a Z configuration. The two planar groups are twisted with respect to one another. The only significant hydrogen bond in the structure is an intramolecular O-H center dot center dot center dot O bond. pi-pi contacts connecting aromatic groups and C-H center dot center dot center dot O intermolecular weak interactions lead to a supramolecular layer arrangement.
• Heredia-Moya, Jorge; Krohn, Karsten; Floerke, Ulrich, Heterocycles, 2007, vol. 71, # 6, p. 1327 - 1345
  作者：Heredia-Moya, Jorge、Krohn, Karsten、Floerke, Ulrich、Pessoa-Mahana, Hernan、Weiss-Lopez, Boris、Estevez-Braun, Ana、Araya-Maturana, Ramiro

  DOI：——

  日期：——