1-(tert-butoxy)-4-(tert-butyl)benzene | 31603-95-9

• 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: 1-(tert-butoxy)-4-(tert-butyl)benzene
• 英文别名: 4-tert-butyl-1-tert-butyloxy-benzene；1-tert-butoxy-4-tert-butylbenzene；4-t-butyl-t-butoxybenzene；tert-butyl-(4-tert-butyl-phenyl)-ether；tert-Butyl-(4-tert-butyl-phenyl)-aether；4-tert.-Butyloxy-1-tert.-butyl-benzol；1-tert-butyl-4-[(2-methylpropan-2-yl)oxy]benzene
• CAS: 31603-95-9
• 化学式: C₁₄H₂₂O
• 分子量: 206.328
• InChiKey: OQKCBQVVDYHAGJ-UHFFFAOYSA-N

物化性质

• 熔点：
  68.7-69 °C
• 沸点：
  267.1±19.0 °C(Predicted)
• 密度：
  0.898±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  1-(tert-butoxy)-4-(tert-butyl)benzene 在 盐酸 作用下， 反应 24.0h， 生成 4-叔丁基苯酚
  参考文献：
  名称：

  芳基叔丁基醚的合成及其在4-氯苯并呋喃的首次合成中的应用

  摘要：

  催化芳基卤化物与叔丁醇钠的有效反应，得到芳基叔丁基醚。高催化活性实现了不仅由缺电子的芳基卤化物而且由富电子的芳基卤化物形成芳基叔丁基醚。此外，利用芳基二卤化物的选择性单叔丁氧基化实现了4-氯苯并呋喃的首次合成。

  DOI：

  10.1016/s0040-4039(99)01855-9
• 作为产物：
  描述：

  氯代叔丁烷 、 4-叔丁基苯酚 在 bis(acetylacetonate)nickel(II) 、 碳酸氢钠 作用下， 以23%的产率得到1-(tert-butoxy)-4-(tert-butyl)benzene
  参考文献：
  名称：

  Binuclear versus mononuclear copper complexes as catalysts for asymmetric cyclopropanation of styrene

  摘要：

  A number of (S)-(-)-2-amino-1,1-diaryl-1-propanol compounds have been synthesized. They were used to form the binuclear copper complexes through a spontaneous assembly of the individual components, the beta-aminoalcohol, 2-hydroxy-5-methyl-1,3-benzenedialdehyde, and copper acetate monohydrate, in methanol. These binuclear complexes were examined as asymmetric catalysts for cyclopropanation of styrene by ethyl diazoacetate. Moderate improvement in enantioselectivity has been observed for the binuclear versus mononuclear copper complexes. The e.e. values up to 87% for trans and 93% for cis products and the ratio between trans and cis products up to 9:1 have been obtained. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(99)00009-9

文献信息

• A Noncoordinating Acid–Base Catalyst for the Mild and Nonreversible <i>tert</i>-Butylation of Alcohols and Phenols
  作者：Keith R. Fandrick、Nitinchandra D. Patel、Suttipol Radomkit、Arindom Chatterjee、Stefan Braith、Daniel R. Fandrick、Carl A. Busacca、Chris H. Senanayake

  DOI：10.1021/acs.joc.1c00193

  日期：2021.3.19

  A mild and nonreversible tert-butylation of alcohols and phenols can be achieved in high yields using the noncoordinating acid–base catalyst [bis(trifluoromethane)sulfonimide and 2,6-lutidine] with a tert-butylation reagent, tert-butyl 2,2,2-trichloroacetimidate. This method allows the use of substrates containing acid sensitive groups such as ketal, Boc, and boronate esters.

  温和和不可逆的叔醇和酚的-butylation可以以高产率使用非配位酸-碱催化剂[双（三氟甲烷）磺酰亚胺和2,6-二甲基吡啶]用来实现叔-butylation试剂，叔丁基2,2- ，2-三氯乙亚胺酸酯。该方法允许使用包含酸敏感基团的底物，例如缩酮，Boc和硼酸酯。
• Methylphenidate-Prodrugs, Processes of Making and Using the Same
  申请人：KemPharm, Inc.

  公开号：US20150266911A1

  公开（公告）日：2015-09-24

  The present technology is directed to prodrugs and compositions for the treatment of various diseases and/or disorders comprising methylphenidate, or methylphenidate derivatives, conjugated to at least one alcohol, amine, oxoacid, thiol, or derivatives thereof. In some embodiments, the conjugates further include at least one linker. The present technology also relates to the synthesis of methylphenidate, or methylphenidate derivatives, conjugated to at least one alcohol, amine, oxoacid, thiol, or derivatives thereof or combinations thereof.

  目前的技术是针对前药和组合物的，用于治疗包括甲基苯丙胺或甲基苯丙胺衍生物的至少与醇、胺、羧酸、硫醇或其衍生物结合的各种疾病和/或紊乱。在某些实施例中，这些结合物还包括至少一个连接剂。该技术还涉及合成甲基苯丙胺或甲基苯丙胺衍生物，结合至少一个醇、胺、羧酸、硫醇或其衍生物或其组合的方法。
• ORGANOPHOSPHORUS COMPOUNDS BASED ON TETRAPHENOL (TP)-SUBSTITUTED STRUCTURES
  申请人：Christiansen Andrea

  公开号：US20120197025A1

  公开（公告）日：2012-08-02

  The invention relates to the synthesis of tetraphenol-substituted structures, in particular meta-substituted xylenes. Said tetraphenol-type structures are reacted to obtain organic phosphorus compounds, in particular organophosphites. The invention further relates to the production of catalytically active compositions which contain transition metals in addition to the aforementioned organic phosphorus compounds. According to another subject matter of the invention, said catalytically active compositions are used in chemical reactions with small molecules, e.g. HCN, CO, hydrogen, and amines.

  该发明涉及合成四苯基取代结构，特别是间位取代二甲苯。所述四苯酚型结构被反应以获得有机磷化合物，特别是有机磷酸酯。该发明还涉及生产含有过渡金属的催化活性组合物，除了上述有机磷化合物。根据该发明的另一主题，所述催化活性组合物在与小分子的化学反应中使用，例如HCN、CO、氢和胺。
• PYRIDONE AMIDES AS MODULATORS OF SODIUM CHANNELS
  申请人：VERTEX PHARMACEUTICALS INCORPORATED

  公开号：US20140213616A1

  公开（公告）日：2014-07-31

  The invention relates to pyridone amide compounds of formula I and I′ or pharmaceutically acceptable salts thereof, useful as inhibitors of sodium channels: The invention also provides pharmaceutically acceptable compositions comprising the compounds of the invention and methods of using the compositions in the treatment of various disorders, including pain.

  该发明涉及式I和I'的吡啶酮酰胺化合物或其药学上可接受的盐，用作钠通道抑制剂：该发明还提供了包括该发明化合物的药学上可接受的组合物，以及使用这些组合物治疗各种疾病，包括疼痛的方法。
• Palladium-Catalyzed C−O Coupling Involving Unactivated Aryl Halides. Sterically Induced Reductive Elimination To Form the C−O Bond in Diaryl Ethers
  作者：Grace Mann、Christopher Incarvito、Arnold L. Rheingold、John F. Hartwig

  DOI：10.1021/ja984321a

  日期：1999.4.1

  limited to palladium complexes with aromatic systems that are highly activated and undergo direct, uncatalyzed nucleophilic aromatic substitution chemistry. Thus, it is unactivated aryl halides that are crucial substrates to include in transition metal-catalyzed C-O coupling chemistry, and they report that Pd complexes with sterically hindered alkylphosphines (1) undergo thermal reductive elimination

  从过渡金属配合物中还原消除醚是一种罕见的元素反应，仅限于特殊情况。芳醚亚结构的重要性为在温和条件下以通用方式制备芳基-氧键的合成提出了挑战。Pd 催化的 CO 偶联可能是这一合成问题的解决方案，但作为该催化过程的关键步骤的无环醚的还原消除仅限于具有高度活化的芳族系统的钯配合物，并经历直接的、未催化的亲核芳族取代化学。因此，未活化的芳基卤化物是过渡金属催化的 CO 偶联化学中的关键底物，并且他们报告说，Pd 与位阻烷基膦的配合物（1）经过热还原消除，从与未活化的金属键合芳基的配合物在二芳基醚中形成 CO 键，（2）催化未活化的芳基形成二芳基醚和受保护的酚卤化物。这些发现证明了空间位阻烷基膦加速还原消除的概念。