4-nitrobenzyl 3-nitrobenzoate | 144866-85-3

• 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: 4-nitrobenzyl 3-nitrobenzoate
• 英文别名: 3-nitro-benzoic acid-(4-nitro-benzyl ester)；3-Nitro-benzoesaeure-(4-nitro-benzylester)；m-Nitro-benzoesaeure-p-nitro-benzylester；Benzoic acid, 3-nitro-, 4-nitrobenzyl ester；(4-nitrophenyl)methyl 3-nitrobenzoate
• CAS: 144866-85-3
• 化学式: C₁₄H₁₀N₂O₆
• 分子量: 302.243
• InChiKey: TYBIUYDQPJQQGT-UHFFFAOYSA-N

物化性质

• 熔点：
  143.0-143.5 °C
• 沸点：
  493.5±25.0 °C(Predicted)
• 密度：
  1.427±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  22
• 可旋转键数：
  4
• 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：

  苯甲酸苄酯 、 硝酸 生成 4-nitrobenzyl 3-nitrobenzoate
  参考文献：
  名称：

  Etudes sur lesmatièresvégétales挥发物LX。存在D'époxydihydrocaryophyllène（石竹烯氧化物德Treibs）丹斯L'extraitbenzénique德bourgeons floraux杜giroflier

  摘要：

  资产阶级化的资产阶级化石，苯并二苯丙酮酸化石（Caryophyllenoxyd de Treibs），tandis que le Tourteau青柠，酸奶酪必不可少的部分石竹叶素。Ce dernier n'est donc pas un produit biologique。

  DOI：

  10.1002/hlca.19480310210

文献信息

• Photocatalytic esterification under Mitsunobu reaction conditions mediated by flavin and visible light
  作者：M. März、J. Chudoba、M. Kohout、R. Cibulka

  DOI：10.1039/c6ob02770a

  日期：——

  The usefulness of flavin-based aerial photooxidation in esterification under Mitsunobu reaction conditions was demonstrated, providing aerial dialkyl azodicarboxylate recycling/generation from the corresponding dialkyl hydrazine dicarboxylate. Simultaneously, activation of triphenylphosphine (Ph3P) by photoinduced electron transfer from flavin allows azo-reagent-free esterification. An optimized system

  证明了基于黄素的空中光氧化在Mitsunobu反应条件下进行酯化反应中的有用性，从而提供了从相应的二烷基肼二羧酸二乙酯中回收/生成空中二烷基偶氮二羧酸酯的方法。同时，通过黄素的光诱导电子转移激活三苯膦（Ph 3 P）可以使无偶氮试剂进行酯化。已显示使用3-乙酸甲基黄酮黄素四乙酸酯（10％），氧气（末端氧化剂），可见光（450 nm），Ph 3 P和二羧酸肼二甲酸二烷基酯（10％）的优化系统可提供各种醇的高效立体选择性偶联和酸变成酯，并保留构型。
• Flavin Catalysis Employing an N(5)-Adduct: an Application in the Aerobic Organocatalytic Mitsunobu Reaction
  作者：Michal März、Martin Babor、Radek Cibulka

  DOI：10.1002/ejoc.201900397

  日期：2019.6.2

  An N(5)‐flavin adduct was utilized in a catalytic Mitsunobu reaction with triphenylphosphane (triphenylphosphine), in which flavin acts as a Mitsunobu reagent instead of dialkyl azodicarboxylate. Flavin is used in a catalytic amount after regeneration by dioxygen.

  N（5）-黄素加合物用于三苯膦（三苯基膦）催化的Mitsunobu反应中，其中黄素充当Mitsunobu试剂而不是偶氮二羧酸二烷基酯。黄素在通过双氧再生后以催化量使用。
• Synthesis of Esters from Acyl Chlorides and Halide Under Solid-Liquid Phase Transfer Catalysis
  作者：Yulai Hu、Weihua Pa、Wenfeng Cui、Jinxian Wang

  DOI：10.1080/00397919208021541

  日期：1992.11

  Abstract A new and general method for the synthesis of esters is reported. Acyl chloride reacts with halide in the presence of sodium hydrogen carbonate and under solid-liquid phase transfer condition to afford the esters in good to excellent isolated yields. The effects of catalyst, sodium and solvents to the reactions have been investigated. The reaction mechanism is briefly discussed.

  摘要 报道了合成酯的一种新的通用方法。酰氯在碳酸氢钠存在下和固液相转移条件下与卤化物反应，以良好至极好的分离产率提供酯。研究了催化剂、钠和溶剂对反应的影响。简要讨论了反应机理。
• Evaluation of functional outcome of the floating knee injury using multivariate analysis
  作者：Kazuhiko Yokoyama、Tatsuro Tsukamoto、Shinichi Aoki、Ryuji Wakita、Masataka Uchino、Takashi Noumi、Nobuaki Fukushima、Moritoshi Itoman

  DOI：10.1007/s00402-002-0406-7

  日期：2002.11

  Introduction: The objective of this study is to evaluate significant contributing factors affecting the functional prognosis of floating knee injuries using multivariate analysis. Patients and methods: A total of 68 floating knee injuries (67 patients) were treated at Kitasato University Hospital from 1986 to 1999. Both the femoral fractures and the tibial fractures were managed surgically by various methods. The functional results of these injuries were evaluated using the grading system of Karlstrom and Olerud. Follow-up periods ranged from 2 to 19 years (mean 50.2 months) after the original injury. We defined satisfactory (S) outcomes as those cases with excellent or good results and unsatisfactory (US) outcomes as those cases with acceptable or poor results. Logistic regression analysis was used as a multivariate analysis, and the dependent variables were defined as a satisfactory outcome or as an unsatisfactory outcome. The explanatory variables were predicting factors influencing the functional outcome such as age at trauma, gender, severity of soft-tissue injury in the femur and the tibia, AO fracture grade in the femur and the tibia, Fraser type (type I or type 11), Injury Severity Score (ISS), and fixation time after injury (less than 1 week or more than 1 week) in the femur and the tibia. Results: The final functional results were as follows: 25 cases had excellent results, 15 cases good results, 16 cases acceptable results, and 12 cases poor results. The predictive logistic regression equation was as follows: Log 1-p/p = 3.12-1.52 x Fraser type - 1.65 x severity of soft-tissue injury in the tibia - 1.31 x fixation time after injury in the tibia - 0.821 x AO fracture grade in the tibia + 1.025 x fixation time after injury in the femur - 0.687 x AO fracture grade in the femur (p=0.01). Among the variables, Fraser type and the severity of soft-tissue injury in the tibia were significantly related to the final result. Conclusion: The multivariate analysis showed that both the involvement of the knee joint and the severity grade of soft-tissue injury in the tibia represented significant risk factors of poor outcome in floating knee injuries in this study.
• Lyons; Reid, Journal of the American Chemical Society, 1917, vol. 39, p. 1738
  作者：Lyons、Reid

  DOI：——

  日期：——