benzoyl cation | 19270-10-1

• 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: benzoyl cation
• 英文别名: Benzylium；benzylidyneoxidanium
• CAS: 19270-10-1
• 化学式: C₇H₅O
• 分子量: 105.116
• InChiKey: UIVYRGNJIZIXRC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  benzoyl cation 在 Lindlar's catalyst 、 18-冠醚-6 、 钯 氢气 、 potassium carbonate 、 potassium iodide 作用下， 以 丙酮 为溶剂， 反应 24.0h， 生成 3-(3-hydroxy-4-methoxy-2-(3-methylbut-2-en-1-yl)phenethyl)-5-methoxyphenyl benzoate
  参考文献：
  名称：

  泰国大麻的提取物：大麻素的合成以及新的香叶基和异戊基化的瓜儿油醇的分离

  摘要：

  据报道，合成了主要的大麻的C-烯丙基化的二氢sti烯（9）。从泰国菌株大麻中分离出了两个新的香叶醇的geranylated（15）和prenylated（16）亲戚。

  DOI：

  10.1016/0040-4039(80)80248-6
• 作为产物：
  描述：

  苯乙酮 在 selenium(IV) oxide 、 dipotassium peroxodisulfate 、 silver carbonate 、 potassium hydroxide 作用下， 以 二甲基亚砜 、 异丙醇 为溶剂， 生成 benzoyl cation
  参考文献：
  名称：

  Synthesis of oxazoles by silver catalysed oxidative decarboxylation–cyclization of α-oxocarboxylates and isocyanides

  摘要：

  这项工作通过氧化脱羧-环化反应，开发了一种银催化合成噁唑的方法，该方法使用α-氧代羧酸酯和异氰酸酯。

  DOI：

  10.1039/c5cc02253c

文献信息

• Generation and Reactivity of the Phenyl Cation in Cryogenic Argon Matrices:  Monitoring the Reactions with Nitrogen and Carbon Monoxide Directly by IR Spectroscopy
  作者：Michael Winkler、Wolfram Sander

  DOI：10.1021/jo0603678

  日期：2006.8.1

  The phenyl cation 1 has been prepared by co-deposition of iodobenzene 6 or bromobenzene 7 with a microwave-induced argon plasma and characterized by IR spectroscopy in cryogenic argon matrices. The cation can clearly be identified by its strongest absorption at 3110 cm-1 that is rapidly bleached upon visible light irradiation. This characteristic band is observed neither in the conventional photochemistry

  苯基阳离子1是通过将碘苯6或溴苯7与微波诱导的氩等离子体共沉积而制备的，并通过红外光谱法在低温氩基质中进行表征。阳离子可以通过在3110 cm - 1处最强的吸收来清楚地识别，该吸收在可见光照射下会迅速漂白。在常规的6或7光化学中，或在使用烷基卤或氯苯的放电实验中均未观察到该特征谱带。后一个发现与精力充沛的考虑相符。根据密度泛函理论（DFT）计算，最强吸收1是由CH-H拉伸振动引起的，该振动几乎全部涉及原氢。同位素标记实验证实了这一点。卤代苯/ N 2混合物的共沉积导致3110 cm - 1吸收率降低，而在2200-2400 cm - 1的红外光谱范围内检测到一些新信号。包含1％和1％N 2的基质的退火会导致分配给苯重氮离子2的2260 cm - 1处的宽带增加。2327 cm - 1处清晰的信号先前已经分配给的N-N伸缩振动2是由于分子氮。尚不清楚触发N 2的IR活性的机制。对包含1％和0
• Mass-Spectrometric Study on Ion–Molecule Reactions of CF₃⁺with Monosubstituted Benzenes Carrying a Carbonyl Group at Near-Thermal Energies
  作者：Masaharu Tsuji、Masato Aizawa、Yukio Nishimura

  DOI：10.1246/bcsj.69.1055

  日期：1996.4

  The gas-phase ion–molecule reactions of CF3+ with five monosubstituted benzenes carrying a carbonyl group (PhCOX: X = H, CH3, C2H5, OCH3, OC2H5) have been studied at near-thermal energies using an ion-beam apparatus. The major product channel for PhCHO, PhCOCH3, and PhCOOCH3 is electrophilic addition to the O-atom leading to initial adduct ions, which are 80.3—95.0% of the total product ions. Although no initial adduct ions are observed for PhCOC2H5 and PhCOOC2H5, major product ions are formed by electrophilic addition to the O-atom followed by dissociation and molecular eliminations. The reaction mechanism is discussed based on product ion distributions and semi-empirical calculations of the energies of intermediates and products. The results obtained are compared with reported ion-cyclotron-resonance data for aliphatic carbonyl compounds.

  利用离子束装置研究了 CF3+ 与带有羰基的五种单取代苯（PhCOX：X = H、CH3、C2H5、O 、O ）在近热能条件下的气相离子分子反应。PhCHO、PhCO 和 PhCOO 的主要生成途径是亲电加成到 O 原子，产生初始加成离子，占总生成离子的 80.3-95.0%。虽然在 PhCO 和 PhCOO 中没有观察到初始加成离子，但通过亲电加成到 O 原子，然后解离和分子消除，形成了主要的产物离子。根据产物离子的分布以及对中间产物和产物能量的半经验计算，对反应机理进行了讨论。所获得的结果与已报道的脂肪族羰基化合物的离子-环共振数据进行了比较。
• NEW COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS RELATING THERETO
  申请人：DYCK Brian

  公开号：US20110166116A1

  公开（公告）日：2011-07-07

  New compounds are disclosed which have utility in the treatment of a variety of metabolic related conditions in a patient. The compounds of this invention have the structure (I): wherein R 1 , R 2 , R 3 , n, p, q, and Ar are as defined herein, including stereoisomers, and pharmaceutically acceptable salts thereof. Also disclosed are pharmaceutical compositions comprising a compound of this invention, as well as methods relating to the use thereof in a patient in need thereof.

  本发明披露了一种新化合物，其在治疗患者的各种代谢相关疾病方面具有用途。本发明的化合物具有结构（I）：其中R1、R2、R3、n、p、q和Ar的定义如本文所述，包括立体异构体和药物可接受的盐。本发明还披露了包括本发明化合物的制药组合物，以及与在需要时使用该化合物的相关方法。
• Compounds, pharmaceutical composition and methods relating thereto
  申请人：Boehringer Ingelheim International GmbH

  公开号：US08293729B2

  公开（公告）日：2012-10-23

  New compounds are disclosed which have utility in the treatment of a variety of metabolic related conditions in a patient. The compounds of this invention have the structure (I): wherein R1, R2, R3, n, p, q, and Ar are as defined herein, including stereoisomers, and pharmaceutically acceptable salts thereof. Also disclosed are pharmaceutical compositions comprising a compound of this invention, as well as methods relating to the use thereof in a patient in need thereof.

  本发明揭示了一种新化合物，其在治疗患者的各种代谢相关疾病中具有实用性。该发明的化合物具有以下结构（I）：其中R1、R2、R3、n、p、q和Ar如本文所定义，包括立体异构体和其药学上可接受的盐。还揭示了包含本发明化合物的制药组合物，以及与在需要时使用其治疗患者相关的方法。
• Thermal Dissociation of Acetophenone Molecular Ions Activated by Infrared Radiation
  作者：Marcelo Sena、José M. Riveros

  DOI：10.1021/jp970198i

  日期：1997.6.1

  The thermal dissociation of the molecular ions of acetophenone (C6H5COCH3.+ --> C6H5CO+ + (CH3)-C-.) and acetophenone-d(3) (C6H5COCD3.+ --> C6H5CO+ + (CD3)-C-.) induced by broad band infrared radiation has been studied in the cell of an FT-ICR spectrometer. Rate constants in the range of 0.5-10 s(-1) have been obtained for the system of ions exposed to a radiation source equivalent to blackbody temperatures between 1100 and 1600 K. The unimolecular dissociation is almost pressure independent in the 4 x 10(-8) to 5 x 10(-7) Torr range indicating that the most important mechanism is of a noncollisional nature. Activation energies obtained. from Arrhenius-type plots yield 46.6 +/- 2.0 kJ mol(-1) for acetophenone and 44.9 +/- 2.2 kJ mol(-1) for acetophenone-d(3). The dissociation process has been modeled by a Monte Carlo simulation and by numerical solution of the master equation of a process which takes into account interaction with the background radiation field through absorption and emission. These calculations reveal that meaningful activation energies can be obtained from these experiments even though the exact radiance viewed by the ions is not known. Solution of the master equation reveals that the experimental activation energies are consistent with a dissociation energy of 80.5 W mol(-1) for the acetophenone molecular ion. This result is used to derive a heat of formation of 745 kJ mol(-1) for the C6H5CO+ ion.

表征谱图