2-bromomethylphenyl isocyanate | 128814-46-0

• 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: 2-bromomethylphenyl isocyanate
• 英文别名: 1-(bromomethyl)-2-isocyanatobenzene
• CAS: 128814-46-0
• 化学式: C₈H₆BrNO
• 分子量: 212.046
• InChiKey: LOXYEPSWPXNTPB-UHFFFAOYSA-N

物化性质

• 熔点：
  8-12 °C(Solv: hexane (110-54-3))
• 沸点：
  264.0±23.0 °C(Predicted)
• 密度：
  1.43±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  29.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-bromomethylphenyl isocyanate 在 盐酸 、 hydrazine hydrate 作用下， 以 甲醇 、 乙醚 、 乙醇 、 水 为溶剂， 反应 30.0h， 生成 3-(((1H-indol-3-yl)methylene)amino)-3,4-dihydroquinazolin-2(1H)-one
  参考文献：
  名称：

  A Facile Synthesis of Pyrimidone Derivatives and Single-Crystal Characterization of Pymetrozine

  摘要：

  A facile and efficient synthetic methodology for the preparation of aza-pyrimidone and beno-pyrimidone derivatives is described, in which the triazinone ring and dihydroquinazolin-2(1H)-one was convenient constructed. The structures of all the newly synthesized compounds were characterized by mass, H-1 NMR, and infrared spectroscopy. In additional, the crystal of pymetrozine was obtained to find useful information such as configuration and molecular action mechanisms.

  DOI：

  10.1080/00397911.2011.551869
• 作为产物：
  描述：

  邻甲苯异氰酸酯 在 N-溴代丁二酰亚胺(NBS) 、 过氧化苯甲酰 作用下， 以 四氯化碳 为溶剂， 反应 0.5h， 以78%的产率得到2-bromomethylphenyl isocyanate
  参考文献：
  名称：

  Gonda, Jozef; Barnikol, Mariana, Collection of Czechoslovak Chemical Communications, 1990, vol. 55, # 3, p. 752 - 760

  摘要：

  DOI：

文献信息

• Gonda, Jozef; Barnikol, Mariana, Collection of Czechoslovak Chemical Communications, 1990, vol. 55, # 3, p. 752 - 760
  作者：Gonda, Jozef、Barnikol, Mariana

  DOI：——

  日期：——
• GONDA, JOZEF;BARNIKOL, MARIANA, COLLECT. CZECHOSL. CHEM. COMMUN., 55,(1990) N, C. 752-760
  作者：GONDA, JOZEF、BARNIKOL, MARIANA

  DOI：——

  日期：——
• GONDA, JOZEF;KRISTIAN, PAVOL
  作者：GONDA, JOZEF、KRISTIAN, PAVOL

  DOI：——

  日期：——
• COVALENTLY BOUND POLYSACCHARIDE-BASED CHIRAL STATIONARY PHASES AND METHOD FOR THEIR PREPARATION
  申请人：Xu Hui

  公开号：US20090216006A1

  公开（公告）日：2009-08-27

  The present invention relates to liquid chromatographic chiral stationary phases (CSPs) and their preparation. The CSPs are based on carbamate-derivatized polysaccharides that are covalently bound onto inorganic oxide carriers via unique linkage chemistry. The present invention also relates to methods of obtaining the said linkages, which include derivatizing and functionalizing the polysaccharides, and also chemically bonding the functionalized carbamate-derivatized polysaccharides onto inorganic oxide carriers. The polysaccharide derivatives so obtained can be used as materials for the liquid chromatographic chiral separation of enantiomers. The preferred inorganic oxides are silica, zirconium oxide, and aluminum oxide. Cellulose and amylose are the preferred chiral polysaccharides.
• A Facile Synthesis of Pyrimidone Derivatives and Single-Crystal Characterization of Pymetrozine
  作者：Baozhu Wang、Shaoyong Ke、Babu Kishore、Xiaoyong Xu、Zhuyan Zou、Zhong Li

  DOI：10.1080/00397911.2011.551869

  日期：2012.8.15

  A facile and efficient synthetic methodology for the preparation of aza-pyrimidone and beno-pyrimidone derivatives is described, in which the triazinone ring and dihydroquinazolin-2(1H)-one was convenient constructed. The structures of all the newly synthesized compounds were characterized by mass, H-1 NMR, and infrared spectroscopy. In additional, the crystal of pymetrozine was obtained to find useful information such as configuration and molecular action mechanisms.