4-(tert-butyl)-2-isopropylphenol | 13049-50-8

• 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: 4-(tert-butyl)-2-isopropylphenol
• 英文别名: 2-isopropyl-4-tert-butylphenol；4-tert-butyl-2-isopropylphenol；4-t-butyl-2-isopropylphenol；2-Isopropyl-4-tert.-butylphenol；2-Isopropyl-4-t-butylphenol；4-tert-butyl-2-propan-2-ylphenol
• CAS: 13049-50-8
• 化学式: C₁₃H₂₀O
• mdl: MFCD08274769
• 分子量: 192.301
• InChiKey: VDQVJATUUNGJNN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.538
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  4-(tert-butyl)-2-isopropylphenol 在 溴 作用下， 以 四氯化碳 为溶剂， 反应 0.5h， 以71%的产率得到2-bromo-4-t-butyl-6-isopropylphenol
  参考文献：
  名称：

  Tashiro, Masashi; Yoshiya, Haruo, Heterocycles, 1983, vol. 20, # 4, p. 653 - 660

  摘要：

  DOI：
• 作为产物：
  描述：

  异丙苯酚 生成 4-(tert-butyl)-2-isopropylphenol
  参考文献：
  名称：

  JENDRALLA, HEINER;WESS, GUNTHER;BARTMANN, WILHELM;BECK, GERHARD

  摘要：

  DOI：

文献信息

• ANTI-ESTROGENIC COMPOUNDS
  申请人：PFIZER INC.

  公开号：US20160311805A1

  公开（公告）日：2016-10-27

  The present disclosure provides a compound of Formula I: or a pharmaceutically acceptable salt wherein X, R 1 -R 8 , Y 1 -Y 5 , m, n, p, and q are defined herein. The novel 2H-chromene compounds are useful for the modulation of disorders mediated by estrogen, and other disorders, as described herein. The present invention also relates to pharmaceutical compositions containing the compounds and to methods of using the compounds and compositions.

  本公开提供一种具有以下化学式的化合物：或其药用可接受盐，其中X、R1-R8、Y1-Y5、m、n、p和q在此处定义。这些新型2H-香豆素化合物对通过雌激素介导的疾病和其他疾病的调节具有用处，如本文所述。本发明还涉及含有这些化合物的药物组合物以及使用这些化合物和组合物的方法。
• Synthesis and characterization of a tris(2-hydroxyphenyl)methane-based cryptand and its triiron(iii) complex
  作者：Gary L. Guillet、Forrest T. Sloane、Matthieu F. Dumont、Khalil A. Abboud、Leslie J. Murray

  DOI：10.1039/c2dt30312d

  日期：——

  6-dicarbonyl-dichloride affords a multi-dentate cryptand in 48% yield. Metallation with iron(III) chloride results in a substantial conformational change of this ligand to give a trianionic triiron(III) complex. Ferric cations line the periphery of the internal cavity with each adopting a square pyramidal N3Cl2 coordination environment.

  的反应 三（5-氨基-2-乙氧基-3-异丙基苯基）甲烷 和 吡啶-2,6-二羰基-二氯化物可提供48％收率的多齿穴状体。金属化与氯化铁（III）导致该配体的基本构象变化，得到三阴离子三铁（III）配合物。铁阳离子排列在内腔的外围，每个阳离子都采用方形金字塔形的N 3 Cl 2配位环境。
• Isotactic specific catalyst for direct production of highly isotactic poly (propylene oxide) or highly isotactic poly (butylene oxide)
  申请人：Coates Geoffrey W.

  公开号：US20080262164A1

  公开（公告）日：2008-10-23

  (Salph or methoxy salph) Co (initiating ligand) catalyze homopolymerizing rac-PO to produce pure highly isotactic PPO and rac-1-butylene oxide to produce pure isotactic poly(butylene oxide). A product is unfractionated isotactic PPO of m-dyad content >81%, normally at least 99%.

  （Salph或甲氧基Salph）Co（起始配体）催化同聚合物化的PO，产生纯度极高的异构PPO和异构聚丁烯氧化物。产物是未分级的异构PPO，m-双聚体含量>81%，通常至少为99%。
• Large ultra-high molecular weight polyethylene spherical particles produced by AlR3 activated half-sandwich chromium(iii) catalysts
  作者：Mingtai Sun、Tieqi Xu、Wei Gao、Yang Liu、Qiaolin Wu、Ying Mu、Ling Ye

  DOI：10.1039/c1dt10659g

  日期：——

  A series of half-sandwich pentamethylcyclopentadienyl chromium(III) complexes bearing a salicylaldiminato ligand, Cp*[2-R1-4-R2-6-(CHNR3)C6H2O]CrCl [R1 = iPr (1, 4), tBu (2, 3, 5), Ad (6); R2 = H (1, 2, 3), tBu (4, 5, 6); R3 = iPr (1, 2, 5, 6), tBu (3, 4)], were synthesized. All complexes were characterized by elemental analyses and the structures of complexes 1–4 and 6 were determined by X-ray diffraction analysis. These complexes adopt a pseudo-octahedral coordination environment with a three-legged piano stool geometry. Upon activation with a small amount of AlR3, complexes 1–6 all catalyze the polymerization of ethylene in a quasi living fashion with good to high catalytic activity under mild conditions and produce ultra-high molecular weight polyethylene as spherical particles with a diameter of 1–6 mm. The catalytic activity of these complexes and the molecular weight of the produced polyethylene can be tuned in a broad range by changing the R1, R2, and R3groups as well as the AlR3 cocatalyst. It was found that complex 6 with R1 = Ad, R2 = tBu, and R3 = iPr shows the highest catalytic activity and produces polyethylene with the highest molecular weight.

  合成了一系列半夹心的五甲基环戊二烯铬(III)配合物，该配合物具有水杨醛亚胺配体，Cp*[2-R1-4-R2-6-(CHNR3)C6H2O]CrCl [R1 = iPr (1, 4), tBu (2, 3, 5), Ad (6); R2 = H (1, 2, 3), tBu (4, 5, 6); R3 = iPr (1, 2, 5, 6), tBu (3, 4)]。所有配合物均通过元素分析进行表征，配合物1–4和6的结构通过X射线衍射分析确定。这些配合物采用伪八面体配位环境，具有三脚钢琴凳几何结构。在激活AlR3少量的情况下，配合物1–6均能以近生的方式催化乙烯聚合，在温和条件下表现出良好至高的催化活性，产生直径为1–6毫米的超高分子量聚乙烯球形颗粒。通过改变R1、R2、R3基团以及AlR3助催化剂，可以在宽范围内调节这些配合物的催化活性和所生成聚乙烯的分子量。发现配合物6（R1 = Ad, R2 = tBu, R3 = iPr）具有最高的催化活性，并生成具有最高分子量的聚乙烯。
• Steric and Solvation Effects on Polymerization Kinetics, Dormancy, and Tacticity of Zr-Salan Catalysts
  作者：Andrew Z. Preston、Jungsuk Kim、Grigori A. Medvedev、W. Nicholas Delgass、James M. Caruthers、Mahdi M. Abu-Omar

  DOI：10.1021/acs.organomet.7b00295

  日期：2017.6.12

  1-Hexene polymerization using four zirconium-based amine bis(phenolate) catalysts, Zr[2-R-4-tBu-ONNO]Bn2 (where R = methyl (1), ethyl (2), isopropyl (3), and tert-butyl (4)), was examined to establish the effect of ligand sterics on kinetics and stereocontrol of olefin polymerization. For each catalyst, a rich data set was obtained including monomer consumption, molecular weight evolution, end-group

  使用四种锆基胺双（酚盐）催化剂，Zr [2-R-4- t Bu-ONNO] Bn 2（其中R =甲基（1），乙基（2），异丙基（3），检查了叔丁基（4）和叔丁基（4），以建立配位体空间对烯烃聚合动力学和立体控制的影响。对于每种催化剂，获得了丰富的数据集，包括单体消耗，分子量演变，端基分析和活性位点计数。一组具体的反应速率常数的测定对催化剂2 - 4。除了引发，扩散，误插入和链转移的标准基本反应步骤外，这些催化剂还会进行异构化反应，从而导致休眠。这种异构化在溴苯中和对于空间位阻较小的配合物而言尤为突出。在2 – 4系列中，配位体的空间性质对插入和链转移速率常数都有系统性的影响。使用Sterimol空间参数可以合理化这种关系。发现传播和误插入的速率对空间效应的敏感性相似，分别为0.9和0.76Å –1，而引发则稍微敏感一些（0.99Å –1），并且由于与单分子插入相比，对单体独立链终止的空间需求减少，链转移的敏感性大大降低（0