3-tolyl 3,5-dinitrobenzoate | 92905-97-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 缩酚酸和缩酚酸环醚类
• 英文名称: 3-tolyl 3,5-dinitrobenzoate
• 英文别名: m-Cresol-3,5-dinitrobenzoat；3,5-dinitro-benzoic acid m-tolyl ester；3,5-Dinitro-benzoesaeure-m-tolylester；m-Tolyl-(3.5-dinitro-benzoat)；3-Methylphenyl 3,5-dinitrobenzoate；(3-methylphenyl) 3,5-dinitrobenzoate
• CAS: 92905-97-0
• 化学式: C₁₄H₁₀N₂O₆
• 分子量: 302.243
• InChiKey: PENUYFIKYBEYBN-UHFFFAOYSA-N

物化性质

• 沸点：
  448.3±40.0 °C(Predicted)
• 密度：
  1.420±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  118
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  间甲酚 、 3,5-二硝基苯甲酰氯 在 potassium carbonate 、 sodium chloride 作用下， 150.0 ℃ 、530.01 kPa 条件下， 反应 0.03h， 以86%的产率得到3-tolyl 3,5-dinitrobenzoate
  参考文献：
  名称：

  微波反应器中酚类和醇类的固相苯甲酰化：一种环保方案

  摘要：

  摘要 开发了一种在微波辐射下高效固相苯甲酰化苯酚和醇的方法。化学计量的苯甲酰氯足以进行反应。这种苯甲酰化反应的特点是反应时间短、产率高、后处理程序简单。此外，该反应的范围扩展到制备醇的 3,5-二硝基苯甲酰基衍生物。图形概要

  DOI：

  10.1080/00397911.2015.1078899

文献信息

• PHASE CHANGE INKS
  申请人：Turek Caroline M.

  公开号：US20100080922A1

  公开（公告）日：2010-04-01

  Phase change ink comprising colorant and carrier comprising additive of formula wherein A, E, G, and J are —H, —Cl, —Br, —I, —OH, —COOH, amino, alkyl, aryl, arylalkyl, alkylaryl; Z is —H, alkyl, aryl, arylalkyl, alkylaryl, —(CH 2 CH 2 O) m H, Na, K, —P(X)(OR 5 )(OR 6 ) wherein X is oxygen or sulfur, or —C(═O)R 7 , and n is 0, 1, 2, or 3. Also, a process which comprises (1) incorporating into an ink jet printing apparatus a phase change ink as disclosed herein; (2) melting the ink; and (3) causing droplets of the melted ink to be ejected in an imagewise pattern onto a substrate.

  相变墨水包括颜料和载体，该载体包括以下式子的添加剂：A、E、G和J分别代表—H、—Cl、—Br、—I、—OH、—COOH、氨基、烷基、芳基、芳基烷基和烷基芳基；Z代表—H、烷基、芳基、芳基烷基、烷基芳基、—(CH2CH2O)mH、Na、K、—P(X)(OR5)(OR6)，其中X是氧或硫，或—C(═O)R7，n为0、1、2或3。此外，本发明还涉及一种过程，其中包括：（1）将本文所述的相变墨水纳入喷墨打印设备中；（2）熔化墨水；（3）使熔化的墨水滴在基板上成像。
• THE IDENTIFICATION OF PHENOLS AS THE ESTERS OF 3,5-DINITROBENZOIC ACID
  作者：Max. Phillips、George L. Keenan

  DOI：10.1021/ja01356a047

  日期：1931.5
• Development of 3,5-dinitrobenzoate-based 5-lipoxygenase inhibitors
  作者：Erchang Shang、Ying Liu、Yiran Wu、Wei Zhu、Chong He、Luhua Lai

  DOI：10.1016/j.bmc.2014.03.008

  日期：2014.4

  Human 5-lipoxygenase (5-LOX) is a well-validated target for anti-inflammatory therapy. Development of novel 5-LOX inhibitors with higher activities is highly demanded. In previous study, we have built a model for the active conformation of human 5-LOX, and identified naphthalen-1-yl 3,5-dinitrobenzoate (JMC-4) as a 5-LOX inhibitor by virtual screening. In the present work, 3,5-dinitrobenzoate-based 5-lipoxygenase inhibitors were developed. Twenty aryl 3,5-dinitrobenzoates, N-aryl 3,5-dinitrobenzamides and analogues were designed and synthesized. Several of them were found with significantly increased activities according to cell-free assay and human whole blood assay. The structure-activity relationship study may provide useful insights for designing effective 5-LOX inhibitors. (C) 2014 Elsevier Ltd. All rights reserved.
• US9234109B2
  申请人：——

  公开号：US9234109B2

  公开（公告）日：2016-01-12
• Solid-Phase Benzoylation of Phenols and Alcohols in Microwave Reactor: An Ecofriendly Protocol
  作者：Suchandra Chakraborty、Ahana Saha、Kaushik Basu、Chandan Saha

  DOI：10.1080/00397911.2015.1078899

  日期：2015.10.18

  Abstract An efficient solid-phase benzoylation of phenols and alcohols was developed under microwave irradiation. A stoichiometric amount of benzoyl chloride was sufficient to carry out the reaction. This benzoylation features short reaction time, good yields, and easy workup procedures. Furthermore, the scope of the reaction was extended to prepare 3,5-dinitrobenzoyl derivatives of alcohols. GRAPHICAL

  摘要 开发了一种在微波辐射下高效固相苯甲酰化苯酚和醇的方法。化学计量的苯甲酰氯足以进行反应。这种苯甲酰化反应的特点是反应时间短、产率高、后处理程序简单。此外，该反应的范围扩展到制备醇的 3,5-二硝基苯甲酰基衍生物。图形概要