对二甲苯-二甲基-13C2 | 116598-94-8

• 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: 对二甲苯-二甲基-13C2
• 中文别名: 对二甲苯-二甲基-¹³C₂
• 英文名称: p-xylene-α,α'-13C2
• 英文别名: ¹³C₂-p-xylene；p-Xylene-dimethyl-13C2；1,4-di((113C)methyl)benzene
• CAS: 116598-94-8
• 化学式: C₈H₁₀
• 分子量: 108.145
• InChiKey: URLKBWYHVLBVBO-ZDOIIHCHSA-N

物化性质

• 熔点：
  12-13 °C(lit.)
• 沸点：
  138 °C(lit.)
• 密度：
  0.882 g/mL at 25 °C
• 闪点：
  77 °F
• 稳定性/保质期：
  如果按照规格使用和储存，不会发生分解，并且没有已知的危险反应。应避免与强氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• WGK Germany：
  3
• 危险品标志：
  Xn
• 安全说明：
  S16,S26,S36
• 危险类别码：
  R10,R20/21/22,R36/37/38
• 储存条件：
  请将贮藏器保持密封状态，并存放在阴凉、干燥处。确保工作环境有良好的通风或排气设施。

反应信息

• 作为反应物：
  描述：

  对二甲苯-二甲基-13C2 在 ferrocenium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate 、 溴 、 zinc(II) oxide 作用下， 以 二氯甲烷 为溶剂， 以59%的产率得到2-bromo-p-xylene-α,α'-13C2
  参考文献：
  名称：

  Fluoro-substituted and 13C-labeled styrylbenzene derivatives for detecting brain amyloid plaques

  摘要：

  Two styrylbenzene derivatives, (E,E)-1-fluoro-2,5-bis-(3-hydroxycarbonyl-4-hydroxy)styrylbenzene (FSB) and (EE)-1-bromo-2,5-bis(3-hydroxycarbonyl-4-hydroxy)styrylbenzene-alpha,alpha'-C-13(2) ([C-13]BSB), were synthesized for use as a histochemical stain to detect amyloid plaques of Alzheimer's disease (AD) brain sections. An analysis of fluorescence spectra demonstrated that FSB shows approximately twofold fluorescence intensity relative to the conventional styrylbenzene derivative, (EE)-1-bromo-2,5-bis-(3-hydroxycarbonyl-4-hydroxy) styrylbenzene (BSB). Moreover, FSB was found to stain amyloid plaques and neurofibrillary tangles of AD brains with greater fluorescence intensity and a lower level of background signals compared to BSB. These finding indicate that FSB can be an excellent fluorescent compound to label human amyloid lesions with high sensitivity and specificity. Because of the possession of a nuclide with a quantized angular momentum, both FSB and [C-13]BSB are also potential contrast agents for magnetic resonance imaging to locate AD pathologies in vivo. (C) 2004 Elsevier SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2004.02.013
• 作为产物：
  描述：

  4-乙基甲苯 、 甲醚-13C2 在 H-ZSM-5 zeolite catalyst 、 quartz sand 作用下， 449.84 ℃ 、9.3 kPa 条件下， 生成 propene 、 乙烯-13C2 、 ¹³C-1,2,4,5-tetramethylbenzene 、 ¹³C₉-4-ethyltoluene 、 ¹³C-1,2,4-trimethylbenzene 、 对二甲苯-二甲基-13C2
  参考文献：
  名称：

  The mechanism of aromatic dealkylation in methanol-to-hydrocarbons conversion on H-ZSM-5: What are the aromatic precursors to light olefins?

  摘要：

  Co-reactions of 7.5-9.3 kPa of DME with 4 kPa of toluene, p-xylene, and 4-ethyltoluene on H-ZSM-5 at 523-723 K at low conversions (<10 C%) with varying isotopic feed compositions of C-13/C-12 show that carbons originating from the aromatic ring are incorporated into ethene and propene. A comparison of the predicted C-13-contents of ethene and propene postulated on the basis of the paring, side-chain, and ring-expansion aromatic dealkylation mechanisms based on the experimentally observed isotopologue distribution of 1,2,4-trimethylbenzene, 1,2,4,5-tetramethylbenzene, and 4-ethyltoluene reveal that the predicted C-13-content of ethene and propene from 1,2,4,5-tetramethylbenzene via the paring mechanism most closely match the experimentally observed C-13-contents of ethene and propene (<10% mean relative error), compared to the other mechanisms and aromatic precursors examined. This work quantitatively shows that aromatic dealkylation to form ethene and propene occurs through the paring mechanism and that 1,2,4,5-tetraMB is the predominant aromatic precursor for light olefin formation for MTO conversion on H-ZSM-5 for a 200 K range in temperature. (C) 2013 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jcat.2013.11.003

文献信息

• The mechanism of aromatic dealkylation in methanol-to-hydrocarbons conversion on H-ZSM-5: What are the aromatic precursors to light olefins?
  作者：Samia Ilias、Aditya Bhan

  DOI：10.1016/j.jcat.2013.11.003

  日期：2014.3

  Co-reactions of 7.5-9.3 kPa of DME with 4 kPa of toluene, p-xylene, and 4-ethyltoluene on H-ZSM-5 at 523-723 K at low conversions (<10 C%) with varying isotopic feed compositions of C-13/C-12 show that carbons originating from the aromatic ring are incorporated into ethene and propene. A comparison of the predicted C-13-contents of ethene and propene postulated on the basis of the paring, side-chain, and ring-expansion aromatic dealkylation mechanisms based on the experimentally observed isotopologue distribution of 1,2,4-trimethylbenzene, 1,2,4,5-tetramethylbenzene, and 4-ethyltoluene reveal that the predicted C-13-content of ethene and propene from 1,2,4,5-tetramethylbenzene via the paring mechanism most closely match the experimentally observed C-13-contents of ethene and propene (<10% mean relative error), compared to the other mechanisms and aromatic precursors examined. This work quantitatively shows that aromatic dealkylation to form ethene and propene occurs through the paring mechanism and that 1,2,4,5-tetraMB is the predominant aromatic precursor for light olefin formation for MTO conversion on H-ZSM-5 for a 200 K range in temperature. (C) 2013 Elsevier Inc. All rights reserved.
• Fluoro-substituted and 13C-labeled styrylbenzene derivatives for detecting brain amyloid plaques
  作者：Kumi Sato、Makoto Higuchi、Nobuhisa Iwata、Takaomi C Saido、Kazumi Sasamoto

  DOI：10.1016/j.ejmech.2004.02.013

  日期：2004.7

  Two styrylbenzene derivatives, (E,E)-1-fluoro-2,5-bis-(3-hydroxycarbonyl-4-hydroxy)styrylbenzene (FSB) and (EE)-1-bromo-2,5-bis(3-hydroxycarbonyl-4-hydroxy)styrylbenzene-alpha,alpha'-C-13(2) ([C-13]BSB), were synthesized for use as a histochemical stain to detect amyloid plaques of Alzheimer's disease (AD) brain sections. An analysis of fluorescence spectra demonstrated that FSB shows approximately twofold fluorescence intensity relative to the conventional styrylbenzene derivative, (EE)-1-bromo-2,5-bis-(3-hydroxycarbonyl-4-hydroxy) styrylbenzene (BSB). Moreover, FSB was found to stain amyloid plaques and neurofibrillary tangles of AD brains with greater fluorescence intensity and a lower level of background signals compared to BSB. These finding indicate that FSB can be an excellent fluorescent compound to label human amyloid lesions with high sensitivity and specificity. Because of the possession of a nuclide with a quantized angular momentum, both FSB and [C-13]BSB are also potential contrast agents for magnetic resonance imaging to locate AD pathologies in vivo. (C) 2004 Elsevier SAS. All rights reserved.