1-(4-tert-butylphenyl)-3-(naphthalen-2-yl)propane-1,3-dione | 896721-25-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: 1-(4-tert-butylphenyl)-3-(naphthalen-2-yl)propane-1,3-dione
• 英文别名: 1-(4-tert-butylphenyl)-3-(2-naphthyl)-propane-1,3-dione；1-(4-tert-butylphenyl)-3-(naphthalene-2-yl)propane-1,3-dione；HNBM；1-(4-t-Butylphenyl)-3-(naphthalene-2-yl)propane-1,3-dione；1-(4-tert-butylphenyl)-3-naphthalen-2-ylpropane-1,3-dione
• CAS: 896721-25-8
• 化学式: C₂₃H₂₂O₂
• 分子量: 330.426
• InChiKey: QGNWKLWTQZJCHZ-UHFFFAOYSA-N

物化性质

• 熔点：
  122-123 °C
• 沸点：
  512.7±43.0 °C(Predicted)
• 密度：
  1.109±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-(4-tert-butylphenyl)-3-(naphthalen-2-yl)propane-1,3-dione 在 N-溴代丁二酰亚胺(NBS) 、 Dithioglycoluril 作用下， 以 甲醇 为溶剂， 反应 0.17h， 以88%的产率得到
  参考文献：
  名称：

  硫代甘脲作为新型有机催化剂：1,3-二羰基化合物的快速有效的 α-单溴化

  摘要：

  硫代甘脲作为一种新型氢键有机催化剂，与 NBS 结合，在 MeOH 中提供了快速有效的 1,3-二羰基化合物的 α-单溴化，在室温下产率极好。根据这些结果提出了双功能催化机制。

  DOI：

  10.1055/s-0029-1216746
• 作为产物：
  描述：

  4-叔丁基苯甲酸乙酯 、 2-萘乙酮 在 sodium amide 作用下， 以 甲苯 为溶剂， 反应 6.0h， 以65%的产率得到1-(4-tert-butylphenyl)-3-(naphthalen-2-yl)propane-1,3-dione
  参考文献：
  名称：

  Photoluminescence behavior of europium (III) complexes containing 1-(4-tert-butylphenyl)-3-(2-naphthyl)-propane-1,3-dione ligand

  摘要：

  Three novel europium complexes with 1-(4-tert-butylphenyl)-3-(2-naphthyl)-propane-1,3-dione (TNPD) and 2,2-dipyridine (Bipy) or 1,10-phenan-throline (Phen) were synthesized and confirmed by FT-IR, H-1 NMR, UV-vis absorption and elemental analysis. Photoluminescence behavior of complexes Eu(TNPD)(3), Eu(TNPD)(3)center dot Bipy and Eu(TNPD)(3)center dot Phen were investigated in detail. Their emission spectra exhibited the characteristic emission bands that arise from the D-5(0) -> F-7(J) (J = 0-4) transitions of the europium ion in solid state. Meanwhile, the results of their lifetime decay curves indicated that only one chemical environment existed around the europium ion. The intrinsic luminescence quantum efficiency (eta) and the experimental intensity parameters (Omega(t)) of europium complexes were determined according to the emission spectra and luminescence decay curves in solid state. The complex Eu(TNPD)(3)center dot Phen showed much longer lifetime (tau) and higher luminescence quantum efficiency (eta) than complexes Eu(TNPD)(3) and Eu(TNPD)(3)center dot Bipy. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2013.08.023

文献信息

• Promoting near-infrared emission of neodymium complexes by tuning the singlet and triplet energy levels of β-diketonates
  作者：Lifen Yang、Zeliang Gong、Daobo Nie、Bin Lou、Zuqiang Bian、Min Guan、Chunhui Huang、Hyun Joo Lee、Woo Phil Baik

  DOI：10.1039/b601160h

  日期：——

  A series of neodymium complexes with various modified β-diketonates and their corresponding gadolinium complexes have been synthesized and characterized. The singlet and triplet energy levels of the coordinated ligands were measured and compared. These complexes emit characteristic Nd3+ light at about 880, 1060, 1330 nm with long-lived lifetimes. The relationship between the structure and photophysical properties has been discussed and the energy transfer process in these complexes has been studied.

  一系列与各种改性β-二酮酯配体和对应的钆配合物的钕复合物已被合成和表征。测量并比较了配体的单态和三态能级。这些复合物在约880、1060、1330 nm处发出具有特征的Nd3+光谱，且寿命较长。讨论了结构与光物理性质之间的关系，并研究了这些复合物中的能量转移过程。
• Cooperative N–H···N, N–H···O, and O–H···N bonded molecular dimers of two new 3,5-diaryl-1H-pyrazoles
  作者：Chun-Yang Zheng、Dun-Jia Wang、Ling Fan

  DOI：10.1007/s11224-010-9643-5

  日期：2010.10

  Two new 3,5-diaryl-1H-pyrazoles: 3(5)-(4-tert-butylphenyl)-5(3)-(naphthalene-2-yl)-1H-pyrazole (1) and 5-(4-(benzyloxy)phenyl)-3-(furan-2-yl)-1H-pyrazole (2) were synthesized and characterized. Two strong ions peaks [2M]+ and [2M + Na]+ observed in the ESI–MS spectra are attributed to the dimerization process in solution formed by intermolecular N–H···N hydrogen bonds. The crystal structures have been determined by X-ray crystal structure analysis. Compound 1 exists as a pair of tautomers 1a and 1b, and its dimer [R 2 2 (6) motif] is formed by the tautomers 1a and 1b. Compound 2 only exists as a 2a tautomer, and interesting intermolecular N–H···O and O–H···N hydrogen bonds link two pyrazoles and two methanol molecules, leading to the formation of an R 4 4 (10) dimer motif.

  合成并表征了两种新的 3,5-二基-1H-吡唑：3(5)-(4-叔丁基苯基)-5(3)-(萘-2-基)-1H-吡唑 (1) 和 5-(4-(苄氧基)苯基)-3-(呋喃-2-基)-1H-吡唑 (2)。在 ESI-MS 图谱中观察到的两个强离子峰 [2M]+ 和 [2M + Na]+ 是由于分子间 N-H-N 氢键在溶液中形成的二聚过程。晶体结构是通过 X 射线晶体结构分析确定的。化合物 1 以一对同分异构体 1a 和 1b 的形式存在，其二聚体 [R 2 2 (6) motif] 由同分异构体 1a 和 1b 形成。化合物 2 只存在 2a 同分异构体，有趣的分子间 N-H-O 和 O-H-N 氢键将两个吡唑分子和两个甲醇分子连接起来，形成了 R 4 4 (10) 二聚体图案。
• Synthesis, characterization, and crystal structures of new 3,5-diaryl-1H-pyrazoles
  作者：Dun-Jia Wang、Chun-Yang Zheng、Ling Fan

  DOI：10.1016/j.molstruc.2009.10.001

  日期：2009.12

  Seven new 3,5-diaryl-1H-pyrazoles were synthesized by the condensation of 1,3-diketones with hydrazine in ethanol, and characterized The crystal structures for 3(5)-(4-tert-butylphenyl)-5(3)-(4-fluorphenyl)-1H-pyrazole (5) and 3-(4-tert-butylphenyl)-5-(6-methoxy-naphthalen-2-yl)-1H-pyrazole (7) have been determined by X-ray crystal structure analysis. The N-H N intermolecular hydrogen bonds join the molecules into dimers. The NH proton of 5 is disordered, and its dimer is formed by the tautomers 5a5b or 5b5a Compound 7 only exists as a 7a tautomer, and its dimer consists of the tautomers 7a7a (C) 2009 Elsevier B V All rights reserved