1-(4'-nitrobenzyl)pyridinium chloride | 4329-72-0

• 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: 1-(4'-nitrobenzyl)pyridinium chloride
• 英文别名: 1-(4-nitrobenzyl)pyridinium chloride；p-nitrobenzylpyridinium chloride；4-Nitrobenzylpyridiniumchlorid；1-[(4-Nitrophenyl)methyl]pyridin-1-ium chloride；1-[(4-nitrophenyl)methyl]pyridin-1-ium;chloride
• CAS: 4329-72-0
• 化学式: C₁₂H₁₁N₂O₂*Cl
• 分子量: 250.685
• InChiKey: FJYHLEVUZWPNBV-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.07
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  49.7
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933399090

反应信息

• 作为反应物：
  描述：

  1-(4'-nitrobenzyl)pyridinium chloride 在 alkaline aqueous sodium hypobromite solution 、 水 作用下， 生成 对硝基苯甲酸
  参考文献：
  名称：

  The Reactive Methyl Group in Toluene Derivatives. I. Oxidation with Selenium Dioxide and Cleavage of Benzylpyridinium Halides

  摘要：

  DOI：

  10.1021/ja01325a013
• 作为产物：
  描述：

  吡啶 、 1-(氯甲基)-4-硝基苯 生成 1-(4'-nitrobenzyl)pyridinium chloride
  参考文献：
  名称：

  用 Cotton-Mouten 效应法研究 N-芳烷基吡啶鎓离子的构象

  摘要：

  摘要 摩尔 Cotton-Mouton 常数和折射在 298 K 时报告了以下 N-芳烷基吡啶鎓阳离子在水或乙腈中的溶质： (C 6 H 5 )CH 2 ( + NC 5 H 5 ), (4-ClC 6 H 4 )CH 2 ( + NC 5 H 5 ), (3-ClC 6 H 4 )CH 2 ( + NC 5 H 5 ), 3-ClC 6 H 4 )CH 2 (2'-Me + NC 5 H 4 ), (4-NO 2 C 6 H 4 )CH 2 ( + NC 5 H 5 ), (2,5-Me 2 C 6 H 3 )CH 2 ( + NC 5 H 5 ), (2,5-Me 2 C 6 H 3 )CH 2 (2′-Me + NC 5 H 4 ), (2,4,6-Me 3 C 6 H 2 )CH 2 ( + NC 5 H 5 ), (2,3,5,6 -Me 4 C 6 H)CH 2 ( + NC 5

  DOI：

  10.1016/0022-2860(93)07862-q

文献信息

• Determination of Internal Energy Distributions of Laser Electrospray Mass Spectrometry using Thermometer Ions and Other Biomolecules
  作者：Paul M. Flanigan、Fengjian Shi、Johnny J. Perez、Santosh Karki、Conrad Pfeiffer、Christian Schafmeister、Robert J. Levis

  DOI：10.1007/s13361-014-0936-6

  日期：2014.9.1

  The internal energy distributions for dried and liquid samples that were vaporized with femtosecond duration laser pulses centered at 800 nm and postionized by electrospray ionization-mass spectrometry (LEMS) were measured and compared with conventional electrospray ionization mass spectrometry (ESI-MS). The internal energies of the mass spectral techniques were determined by plotting the ratio of the intact parent molecular features to all integrated ion intensities of the fragments as a function of collisional energy using benzylpyridinium salts and peptides. Measurements of dried p-substituted benzylpyridinium salts using LEMS resulted in a greater extent of fragmentation in addition to the benzyl cation. The mean relative internal energies, were determined to be 1.62 ± 0.06, 2.0 ± 0.5, and 1.6 ± 0.3 eV for ESI-MS, dried LEMS, and liquid LEMS studies, respectively. Two-photon resonances with the laser pulses likely caused lower survival yields in LEMS analyses of dried samples but not liquid samples. In studies with larger biomolecules, LEMS analyses of dried samples from glass showed a decrease in survival yield compared with conventional ESI-MS for leucine enkephalin and bradykinin of ~15% and 11%, respectively. The survival yields for liquid LEMS analyses were comparable to or better than ESI-MS for benzylpyridinium salts and large biomolecules.

  用800 nm的飞秒激光脉冲蒸发的干燥和液体样本的内部能量分布，经过电喷雾离子化-质谱（LEMS）测量，并与传统的电喷雾离子化质谱（ESI-MS）进行了比较。通过使用苄基吡啶盐和肽，绘制完整母分子特征与所有碎片的离子强度总和比例作为碰撞能量的函数，确定了质谱技术的内部能量。使用LEMS测量干燥的p-取代苄基吡啶盐，除了苄基阳离子外，发现了更大的碎片化程度。ESI-MS、干燥LEMS和液体LEMS研究的平均相对内部能量分别为1.62 ± 0.06、2.0 ± 0.5和1.6 ± 0.3 eV。激光脉冲的双光子共振可能导致LEMS分析干燥样本的生存率较低，但对液体样本则没有影响。在对较大生物分子的研究中，玻璃中干燥样本的LEMS分析与传统的ESI-MS相比，白藜芦醇和缓激肽的生存率分别减少约15%和11%。对于液体LEMS分析，苄基吡啶盐和大型生物分子的生存率可与或优于ESI-MS。
• Surface Acoustic Wave Nebulization Produces Ions with Lower Internal Energy than Electrospray Ionization
  作者：Yue Huang、Sung Hwan Yoon、Scott R. Heron、Christophe D. Masselon、J. Scott Edgar、František Tureček、David R. Goodlett

  DOI：10.1007/s13361-012-0352-8

  日期：2012.6.1

  Surface acoustic wave nebulization (SAWN) has recently been reported as a novel method to transfer non-volatile analytes directly from solution to the gas phase for mass spectrometric analysis. Here we present a comparison of the survival yield of SAWN versus electrospray ionization (ESI) produced ions. A series of substituted benzylpyridinium (BzPy) compounds were utilized to measure ion survival yield from which ion energetics were inferred. We also estimated bond dissociation energies using higher level quantum chemical calculations than previously reported for BzPy ions. Additionally, the effects on BzPy precursor ion survival of SAWN operational parameters such as inlet capillary temperature and solution flow-rate were investigated. Under all conditions tested, SAWN-generated BzPy ions displayed a higher tendency for survival and thus have lower internal energies than those formed by ESI.

  表面声波雾化（SAWN）最近被报道为一种新颖的方法，可以将非挥发性分析物直接从溶液转移到气相，以进行质谱分析。在这里，我们比较了SAWN与电喷雾电离（ESI）生成的离子的存活产率。我们使用了一系列取代的苄基吡啶（BzPy）化合物来测量离子的存活产率，从中推断出离子的能量特征。我们还使用比之前报道的BzPy离子更高级的量子化学计算来估算键键解离能。此外，我们还研究了SAWN操作参数（如入口毛细管温度和溶液流速）对BzPy前体离子存活的影响。在所有测试条件下，SAWN生成的BzPy离子表现出更高的存活倾向，因此其内部能量低于由ESI形成的离子。
• Syntheses, crystal structures, ferroelectrics and magnetic properties of [R-BzPy]2[Cu(mnt)2] complexes ([R-BzPy]+ = 1-(4′-R-benzyl)pyridinium, R = NO2 or Br; mnt2– = maleonitriledithiolate)
  作者：Xiaoming Ren、Jing Ma、Changsheng Lu、Senzu Yang、Qingjin Meng、Peiheng Wu

  DOI：10.1039/b210314a

  日期：2003.3.24

  The structures of two ion-pair complexes, which consist of 1-(4′-R-benzyl)pyridinium (R = NO2 (1), Br (2)) and bis(maleonitriledithiolato)cuprate(II), have been determined by X-ray single crystal analyses, and the results show the stacking patterns in 1 and 2 are different from each other although the difference between the molecular structures of these complexes is only the substituent of the benzene

  确定了由1-（4'-R-苄基）吡啶鎓（R = NO 2 （1），Br（2））和双（马来腈三硫代巯基）铜（II）组成的两个离子对络合物的结构。通过X射线单晶分析，结果表明1和2的堆积方式互不相同，尽管这些配合物的分子结构之间的差异只是它们的取代基。苯环，这可能是由于 阳离子和这两个络合物中的阴离子。络合物1在非中心对称空间群P 1中结晶，介电测量结果显示铁电行为具有较小的磁滞回线。量子化学计算进一步表明，晶胞中的电偶极子为56.5509 Debye，并且数码相机分析表明，从顺电相到铁电相的T c为377K。在1.8-260 K的温度范围内测得的这两种络合物的磁化率显示出相邻Cu（II）离子之间的反铁磁耦合特征，其中θ = -0.580 K（1）和-2.167 K（2）。多晶EPR光谱在室温下将两种配合物都彼此不同，其特征在于轴向克张量克‖ 2.09，克⊥的2.02 1，和克‖ = 2.05，克⊥
• Internal Energy Deposition for Low Energy, Femtosecond Laser Vaporization and Nanospray Post-ionization Mass Spectrometry using Thermometer Ions
  作者：Paul M. Flanigan、Fengjian Shi、Jieutonne J. Archer、Robert J. Levis

  DOI：10.1007/s13361-015-1081-6

  日期：2015.5.1

  higher energy 800 nm laser pulses (280 and 505 μJ) led to decreased survival yields for the four different dried benzylpyridinium ions. Analyzing dried thermometer ions with 46.5 μJ, 1042 nm pulse-bursts resulted in little fragmentation and mean internal energy distributions equivalent to nanospray, which is attributable to the absence of a two-photon resonance that occurs with higher energy, 800 nm

  使用存活率方法确定使用波长为800和1042 nm的飞秒持续时间的低能激光脉冲进行激光汽化后，对位取代的苄基吡啶鎓离子的内部能量。来自金属载玻片的干燥苄基吡啶离子的激光汽化成具有75μJ，800 nm激光脉冲的缓冲纳米喷雾，由于存在两个光子共振裂解途径，因此比常规纳米喷雾产生更高程度的裂解。使用较高能量的800 nm激光脉冲（280和505μJ）导致四种不同的干燥苄基吡啶鎓离子的存活率降低。使用46.5μJ，1042 nm脉冲猝发分析干燥的温度计离子时，几乎没有碎片，并且平均内部能量分布与纳米喷雾相当，这归因于在高能量的800 nm激光脉冲中不存在双光子共振。用800 nm或1042 nm激光脉冲从溶液中蒸发出温度计离子后，其内部能量分布可与纳米喷雾电离相媲美。 在新窗口中打开图像 图形概要 ᅟ
• Novel molecular staircase self-assembly from the cations of 1-(4′-nitrobenzyl)pyridinium: synthesis, crystal structure, magnetic property and spin dimer analyses
  作者：G.X. Liu、X.M. Ren、R.K. Kremer、Q.J. Meng

  DOI：10.1016/j.molstruc.2005.02.021

  日期：2005.5

  structurally characterized. The change of molar ratio between radical of TCNQ and [NO2BzPy]+leads two salts to exhibit different packing structures. A strong dimer of [(TCNQ)2]2− is formed, and the adjacent dimers slide to each other along the direction of the shorter molecular axis of TCNQ− in 2. The weak H-bonding interactions between O-atom of nitro groups and H-atom of benzene rings are observed, which

  摘要 由 7,7,8,8-四氰基醌二甲烷 (TCNQ) 自由基和 1-(4'-硝基苄基)吡啶鎓 ([NO2BzPy]+) 组成的两种盐，摩尔比为 1:1 (2) 和 2:1 (3 ) 已经准备好并进行了结构表征。TCNQ自由基与[NO2BzPy]+之间摩尔比的变化导致两种盐表现出不同的堆积结构。[(TCNQ)2]2−的强二聚体形成，相邻的二聚体沿TCNQ−较短分子轴的方向相互滑动2。硝基O-原子之间的弱氢键相互作用观察到苯环的氢原子和氢原子，它们构建了一个作为超分子阶梯的阳离子链。自由基阴离子 [(TCNQ)2]- 堆叠成四分体列，其中两种类型的 TCNQ 条目，TCNQ-1 和 TCNQ0，在 3 中找到，红外光谱和分子轨道计算的结果进一步支持了这种电荷有序状态。[NO2BzPy]+的两个相邻阳离子通过苯环之间的π⋯π堆积重叠成二聚体。多晶样品在室温下的 EPR 光谱表明各向同性信号的特征，2