3-[Bis(4-chlorophenyl)methylidene]-2-benzofuran-1-one | 233599-00-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-[Bis(4-chlorophenyl)methylidene]-2-benzofuran-1-one
• CAS: 233599-00-3
• 化学式: C₂₁H₁₂Cl₂O₂
• 分子量: 367.231
• InChiKey: KBVPGSWATPNKMD-UHFFFAOYSA-N

物化性质

• 熔点：
  171-172 °C
• 沸点：
  498.8±45.0 °C(Predicted)
• 密度：
  1.389±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.6
• 重原子数：
  25
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-[Bis(4-chlorophenyl)methylidene]-2-benzofuran-1-one 在 一水合肼 作用下， 反应 15.0h， 以91%的产率得到4-di-para-chlorophenylmethyl-1-(2H)phthalazinone
  参考文献：
  名称：

  Dilute magnetic III–V semiconductor spintronics materials: A first-principles approach

  摘要：

  Group-III nitride semiconductors, such as GaN, when doped with 3d transition metals such as Mn or Cr show ferromagnetism with high Curie temperature. Such dilute magnetic semiconductors (DMS) with larger band gaps and smaller lattice constants compared to GaAs based DMS, are potential candidates for room temperature spintronics devices. We have investigated the magnetic coupling between doped Mn (or Cr) atoms in clusters as well as crystals of GaN from first principles using molecular orbital theory for (GaN)(x)TM2 clusters and TB-LMTO band calculations for wurtzite structured (Ga14TM2)N-16 supercells. Our calculations reveal that the coupling between TM-impurity atoms is ferromagnetic with a bulk magnetic moment of similar to 3.5 mu(B) per Mn atom and similar to 2.7 mu(B) per Cr atom. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.commatsci.2005.07.004
• 作为产物：
  描述：

  2,2-Bis-(4-chloro-phenyl)-indan-1,3-dione 在 三乙胺 作用下， 以 乙二醇 为溶剂， 反应 0.25h， 以85%的产率得到3-[Bis(4-chlorophenyl)methylidene]-2-benzofuran-1-one
  参考文献：
  名称：

  Dilute magnetic III–V semiconductor spintronics materials: A first-principles approach

  摘要：

  Group-III nitride semiconductors, such as GaN, when doped with 3d transition metals such as Mn or Cr show ferromagnetism with high Curie temperature. Such dilute magnetic semiconductors (DMS) with larger band gaps and smaller lattice constants compared to GaAs based DMS, are potential candidates for room temperature spintronics devices. We have investigated the magnetic coupling between doped Mn (or Cr) atoms in clusters as well as crystals of GaN from first principles using molecular orbital theory for (GaN)(x)TM2 clusters and TB-LMTO band calculations for wurtzite structured (Ga14TM2)N-16 supercells. Our calculations reveal that the coupling between TM-impurity atoms is ferromagnetic with a bulk magnetic moment of similar to 3.5 mu(B) per Mn atom and similar to 2.7 mu(B) per Cr atom. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.commatsci.2005.07.004

文献信息

• Acid-Catalyzed Condensations of Ninhydrin with Aromatic Compounds. Preparation of 2,2-Diaryl-1,3-indanediones and 3-(Diarylmethylene)isobenzofuranones¹
  作者：Douglas A. Klumpp、Shyla Fredrick、Siufu Lau、Kevin K. Jin、Robert Bau、G. K. Surya Prakash、George A. Olah

  DOI：10.1021/jo990197h

  日期：1999.7.1

  Ninhydrin (1) reacts with aromatic compounds in acid solution to give condensation products. In H2SO4, 1 reacts with arenes to give 2,2-diaryl-1,3-indanediones (2a-f). In superacidic triflic acid (CF3SO3H, TfOH), 1 reacts with arenes to give 3-(diarylmethylene)isobenzofuranones (3a-e). Products 3a-e are proposed to have formed by a condensation and rearrangement involving dicationic intermediates.

  茚三酮 (1) 在酸溶液中与芳香族化合物反应生成缩合产物。在 H2SO4 中，1 与芳烃反应生成 2,2-二芳基-1,3-茚二酮 (2a-f)。在超酸性三氟甲磺酸 (CF3SO3H, TfOH) 中，1 与芳烃反应生成 3-(二芳基亚甲基)异苯并呋喃酮 (3a-e)。建议通过涉及双阳离子中间体的缩合和重排形成产物 3a-e。苯并[f]茚三酮也在 H2SO4 中与 C6H6 反应生成类似的缩合产物。
• Synthesis of biologically important phthalazinones, 2,3-benzoxazin-1-ones and isoindolinones from ninhydrin and their antimicrobial activity
  作者：Sudipta Pathak、Kamalesh Debnath、Sk Tofajjen Hossain、Samir Kumar Mukherjee、Animesh Pramanik

  DOI：10.1016/j.tetlet.2013.04.015

  日期：2013.6

  Biologically important phthalazinones, 2,3-benzoxazin-1-ones and isoindolinones have been synthesized from easily available ninhydrin in good yields. The appropriate ninhydrin adducts 2,2,-diaryl-1,3-indanediones and 3-(diarylmethylene)isobenzofuranones were treated with various nucleophiles like hydrazine hydrate, hydroxylamine, and phenylhydrazin to accomplish the heterocycles. The synthesized compounds were assayed for their antibacterial activity and showed significant activity against both the selected Gram positive and Gram negative bacteria, suggesting possible scope of using as antimicrobials. (C) 2013 Elsevier Ltd. All rights reserved.
• Dilute magnetic III–V semiconductor spintronics materials: A first-principles approach
  作者：G.P. Das、B.K. Rao、P. Jena、Y. Kawazoe

  DOI：10.1016/j.commatsci.2005.07.004

  日期：2006.5

  Group-III nitride semiconductors, such as GaN, when doped with 3d transition metals such as Mn or Cr show ferromagnetism with high Curie temperature. Such dilute magnetic semiconductors (DMS) with larger band gaps and smaller lattice constants compared to GaAs based DMS, are potential candidates for room temperature spintronics devices. We have investigated the magnetic coupling between doped Mn (or Cr) atoms in clusters as well as crystals of GaN from first principles using molecular orbital theory for (GaN)(x)TM2 clusters and TB-LMTO band calculations for wurtzite structured (Ga14TM2)N-16 supercells. Our calculations reveal that the coupling between TM-impurity atoms is ferromagnetic with a bulk magnetic moment of similar to 3.5 mu(B) per Mn atom and similar to 2.7 mu(B) per Cr atom. (c) 2005 Elsevier B.V. All rights reserved.