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