3,5-Di-t-butyl-1-nitrobenzol | 38896-15-0

• 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: 3,5-Di-t-butyl-1-nitrobenzol
• 英文别名: 5-Nitro-1.3-di-tert.-butyl-benzol；5-nitro-m-di-tert-butylbenzene；3,5-Di-tert-butylnitrobenzene；1,3-Di-tert-butyl-5-nitrobenzene；1,3-ditert-butyl-5-nitrobenzene
• CAS: 38896-15-0
• 化学式: C₁₄H₂₁NO₂
• 分子量: 235.326
• InChiKey: LUYJFRAXBOUNPV-UHFFFAOYSA-N

物化性质

• 沸点：
  270.8±9.0 °C(Predicted)
• 密度：
  1.002±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  3,5-二叔丁基苯胺 在 叔丁基过氧化氢 、 salcomine 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 5.0h， 以57%的产率得到3,5-Di-t-butyl-1-nitrobenzol
  参考文献：
  名称：

  Cobalt Schiff Base Complex-Catalyzed Oxidation of Anilines with tert-Butyl Hydroperoxide

  摘要：

  Cobalt Schiff base complexes [Co(SB)] catalyze the oxidation of anilines (1) with tert-butyl hydroperoxide to give nitrobenzenes 2 and 4-(tert-butylperoxy)-2,5-cyclohexadien-1-imine derivatives 3 in yield distributions depending on the substitution mode of the substrate. 4-Alkyl- and 4-aryl-2,6-di-tert-butylanilines gave mixtures of 2 and 3, where the higher the bulkiness of the 4-substituent, the higher the yield of 2. With 2,4,6-trimethylaniline, the ratio of oxidations of the nitrogen and C-4 atoms was almost the same; but a hydrolyzed product 5 of the imine was obtained. 2,4,6-Triphenylaniline gave only 2. Nitrobenzene derivatives were also obtained from 2,6-dialkylanilines and 4-substituted anilines. The catalytic activity of Co(SB) depended on the nature of the SB ligand: the formal potential E degrees and steric factors seem to affect the reaction rate. Kinetic studies showed that the key step may involve hydrogen abstraction from the aniline, presumably by t-BuO(.) generated from homolytic decomposition of initially formed Co-III(SB)(OO-t-Bu). A precursor of 2 was found to be the nitrosobenzene derivative.

  DOI：

  10.1021/jo952198p

文献信息

• Regular Two-Dimensional Arrays of Surface-Mounted Molecular Switches: Switching Monitored by UV–vis and NMR Spectroscopy
  作者：Carina Santos Hurtado、Guillaume Bastien、Milan Mašát、Jakub Radek Štoček、Martin Dračínský、Igor Rončević、Ivana Císařová、Charles T. Rogers、Jiří Kaleta

  DOI：10.1021/jacs.0c01753

  日期：2020.5.20

  Using solid-state 15N NMR spectroscopy, the cis/trans isomerization in a 2-D array of surface-mounted azobenzene-based switches was detected for the first time. In order to achieve this, a new class of rod-shaped molecular switches, suitable for formation of two-dimensional regular arrays on large facets of tris(o-phenylenedioxy)cyclotriphosphazene (TPP) nanocrystals, was synthesized. A mechanochemical

  使用固态 15N NMR 光谱，首次检测到表面安装的偶氮苯开关二维阵列中的顺/反异构化。为了实现这一点，合成了一类新的棒状分子开关，适用于在三（邻苯二氧基）环三磷腈（TPP）纳米晶体的大平面上形成二维规则阵列。机械化学方法用于在 TPP 基质中制备相应的主客体表面夹杂物。溶液中的热步骤和超分子表面夹杂物的比较表明，单个分子的转换不受相邻分子的影响。
• Aromatic Substitution. XX. Intact and Dealkylating Nitration of Propylated and Butylated Alkylbenzenes with Nitronium Tetronium Tetrafluoroborate
  作者：George A. Olah、Stephen J. Kuhn

  DOI：10.1021/ja01060a020

  日期：1964.3
• Baas,J.M.A.; Wepster,B.M., Recueil des Travaux Chimiques des Pays-Bas, 1972, vol. 91, p. 1002 - 1014
  作者：Baas,J.M.A.、Wepster,B.M.

  DOI：——

  日期：——
• Glycopeptide Antibiotic Monomer Derivatives
  申请人：Arimoto Hirokazu

  公开号：US20080097078A1

  公开（公告）日：2008-04-24

  Novel glycopeptide antibiotic derivatives. These derivatives are represented by the formula (aglycon part of glycopeptide antibiotic derivative)-(Sac-NH)—R A [wherein (aglycon part of glycopeptide antibiotic derivative) is the part formed by removing the sugar part from a known glycopeptide antibiotic derivative; (Sac-NH) part is an amino sugar part or a sugar chain part containing an amino sugar; and R A represents, e.g., the formula —X 1 —Ar 1 —X 2 —Y—X 3 —Ar 2 (wherein X 1 , X 2 , and X 3 each represents 1) a single bond or 2) a heteroatom or heteroatom-containing group selected from the group consisting of —N═, ═N—, —NR 1 —, —O—, etc.; Y represents —NR 2 CO— or —CONR 2 — (wherein R 2 represents hydrogen or lower alkyl), etc.)]. These derivatives have antibacterial activity against vancomycin-resistant bacteria.
• US8778874B2
  申请人：——

  公开号：US8778874B2

  公开（公告）日：2014-07-15

表征谱图