2,6-二硝基-N-丙基-4-(三氟甲基)苯胺 | 2077-99-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2,6-二硝基-N-丙基-4-(三氟甲基)苯胺
• 英文名称: α,α,α-trifluoro-2,6-dinitro-N-propyl-p-toluidine
• 英文别名: 2,6-Dinitro-N-propyl-α,α,α-trifluoro-p-toluidine；N-(n-propyl)-2,6-dinitro-4-(trifluoromethyl)aniline；2,6-dinitro-N-propyl-4-(trifluoromethyl)benzamine；N-n-propyl-2,6-dinitro-4-trifluoromethylaniline；4-n-propylamino-3,5-dinitrobenzotrifluoride；N-n-propyl-4-trifluoromethyl-2,6-dinitroaniline；Benzenamine, 2,6-dinitro-N-propyl-4-(trifluoromethyl)-；2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
• CAS: 2077-99-8
• 化学式: C₁₀H₁₀F₃N₃O₄
• 分子量: 293.202
• InChiKey: QXXIZJPWGJDHKR-UHFFFAOYSA-N

物化性质

• 熔点：
  61-62 °C(Solv: methanol (67-56-1))
• 沸点：
  336.2±42.0 °C(Predicted)
• 密度：
  1.472±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  104
• 氢给体数：
  1
• 氢受体数：
  8

安全信息

• 海关编码：
  2921420090

反应信息

• 作为反应物：
  描述：

  2,6-二硝基-N-丙基-4-(三氟甲基)苯胺 在 sodium hydroxide 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 0.58h， 以74%的产率得到2-ethyl-1-hydroxy-4-nitro-6-(trifluoromethyl)benzimidazole
  参考文献：
  名称：

  A simple synthesis of benzimidazole N-oxides from 2-nitroaniline derivatives — Scope and limitations

  摘要：

  通过在60%的1,4-二噁烷-水中用NaOH加热回流相应的N-烷基-2-硝基苯胺衍生物，合成了若干苯并咪唑N-氧化物衍生物，收率非常高。讨论了芳环和氨基上取代基对反应的影响。关键词：合成，苯并咪唑N-氧化物。

  DOI：

  10.1139/v04-083
• 作为产物：
  描述：

  正丙胺 、 4-氯-3,5-二硝基三氟甲苯 在 三乙胺 作用下， 以 乙醇 为溶剂， 反应 1.0h， 以62%的产率得到2,6-二硝基-N-丙基-4-(三氟甲基)苯胺
  参考文献：
  名称：

  Benbow, John W.; Bernberg, Erin L.; Korda, Anna, Antimicrobial Agents and Chemotherapy, 1998, vol. 42, # 2, p. 339 - 343

  摘要：

  DOI：

文献信息

• Trifluralin: Photolysis under sunlight conditions and reaction with HO radicals
  作者：A. Le Person、A. Mellouki、A. Muñoz、E. Borras、M. Martin-Reviejo、K. Wirtz

  DOI：10.1016/j.chemosphere.2006.09.023

  日期：2007.2

  facility. Its photolysis has been studied under sunlight conditions and its reaction rate constant with HO() radicals was measured using the relative rate method. Using 1,3,5-trimethylbenzene as reference compound, the rate constant of HO() reaction with trifluralin was obtained to be [formula: see text] The mean photolysis rate measured under solar radiation was [formula: see text] . The photolysis of trifluralin

  在EUPHORE工厂已经研究了氟乐灵（一种广泛使用的除草剂）在气相中的大气降解作用。已经在阳光条件下研究了其光解作用，并使用相对速率法测量了其与HO（）自由基的反应速率常数。使用1,3,5-三甲基苯作为参考化合物，HO（）与三氟拉林的反应速率常数为[公式：参见文本]在太阳辐射下测得的平均光解速率为[公式：参见文本]。发现三氟拉林的光解产生有机气溶胶，产率为（20 +/- 10）％。获得的数据使我们能够讨论气相中氟乐灵的大气命运。
• The influence of steric effects on the kinetics and mechanism of S_NAr reactions of 1-phenoxy-nitrobenzenes with aliphatic primary amines in acetonitrile
  作者：Chukwuemeka Isanbor

  DOI：10.1002/poc.3687

  日期：2017.11

  be mediated by reduced steric congestion around the reaction centre. Specific steric effects, leading to rate retardation, are noted for the ortho‐CF3 group. In general, reactant‐bearing ortho‐CF3 group were subject to base catalysis irrespective of the amine nucleophile and values of kAm/k−1 are reduced as the size of the amine get bulkier. This is likely to reflect increases in values of k−1 coupled

  速率常数报道的1-苯氧基二硝基苯，反应3，1-苯氧基dinitrotrifluoromethylbenzenes，4，与Ñ丙胺，和乙腈作为溶剂1- methylheptylamine。将结果与先前报道的正丁胺，吡咯烷和哌啶的结果进行比较。减少的环活化导致亲核攻击的k 1值较低，尽管这可能是由于反应中心周围的空间拥塞减少所引起的。对于邻-CF 3组，存在导致速率减慢的特定空间效应。通常，含反应物的邻CF 3不论胺亲核试剂如何，组均进行碱催化，并且随着胺的体积变大，k Am / k -1的值减小。这可能反映出k -1值的增加以及k Am值的减小，因为从两性离子中间体到催化胺的质子转移在热力学上变得不太有利。
• Rasheed, Khalid; Warkentin, James D., Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 1597 - 1600
  作者：Rasheed, Khalid、Warkentin, James D.

  DOI：——

  日期：——
• 19F-NMR as an analytical tool for fluorinated agrochemical research.
  作者：Scott A. Mabury、Donald G. Crosby

  DOI：10.1021/jf00055a017

  日期：1995.7

  F-19 NMR was utilized to monitor the photodegradation of trifluralin directly in NMR tubes without extraction, cleanup, concentration, or chromatographic separation. Dissipation curves were generated for the parent pesticide and degradation products, and the major products identified by addition of authentic standards were alpha,alpha,alpha-trifluoro-2,6-dinitro-N-propyl-p-toluidine (II), alpha,alpha,alpha- trifluoro-2,6-dinitro-p-toluidine (III), and 2-ethyl-7-nitro-5-(trifluoromethyl)benzimidazole (VII). Numerous peaks were observed in the spectra that may represent labile intermediates not generally observed with other analytical techniques.
• METHODS AND COMPOSITIONS FOR STIMULATION OF CHIMERIC ANTIGEN RECEPTOR T CELLS WITH HAPTEN LABELLED CELLS
  申请人：Seattle Children's Hospital (dba Seattle Children's Research Institute)

  公开号：US20210317407A1

  公开（公告）日：2021-10-14

  Some embodiments of the methods and compositions provided herein relate to the use of hapten labeled cells to stimulate chimeric antigen receptor (CAR) T cells. In some embodiments, CAR T cells can include a CAR that specifically binds to a hapten. Some embodiments relate to the in vivo or in vitro stimulation CAR T cells by hapten labeled cells.