ethyl benzoyl-(3-13C) acetate | 224565-94-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: ethyl benzoyl-(3-13C) acetate
• CAS: 224565-94-0
• 化学式: C₁₁H₁₂O₃
• 分子量: 193.203
• InChiKey: GKKZMYDNDDMXSE-DETAZLGJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.82
• 重原子数：
  14.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  43.37
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  ethyl benzoyl-(3-13C) acetate 在 盐酸羟胺 、 sodium carbonate 作用下， 以 水 为溶剂， 反应 0.33h， 生成 4-13C-2,4-diphenyl-1,3-oxazin-6-one
  参考文献：
  名称：

  Unusual rearrangements of 2-aroylimidoyl-2-phenylethylidene to 2,5-disubstituted oxazoles

  摘要：

  Flash vacuum pyrolysis of 2-aroyl-3-phenylisoxazol-5(2H)-ones leads to good yields of 2-aryl-4-phenyloxazoles, and smaller quantities of 2-aryl-5-phenyloxazoles and 5-aryl-2-phenyloxazoles. The mechanism of formation of the 2,5-disubstituted products has been investigated by C-13 and substituent labelling, and a non-statistical breakdown of a symmetrical intermediate is invoked to rationalise the product formation. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(98)01171-5
• 作为产物：
  描述：

  苯甲酸-Alpha-13C 在 氯化亚砜 作用下， 生成 ethyl benzoyl-(3-13C) acetate
  参考文献：
  名称：

  Unusual rearrangements of 2-aroylimidoyl-2-phenylethylidene to 2,5-disubstituted oxazoles

  摘要：

  Flash vacuum pyrolysis of 2-aroyl-3-phenylisoxazol-5(2H)-ones leads to good yields of 2-aryl-4-phenyloxazoles, and smaller quantities of 2-aryl-5-phenyloxazoles and 5-aryl-2-phenyloxazoles. The mechanism of formation of the 2,5-disubstituted products has been investigated by C-13 and substituent labelling, and a non-statistical breakdown of a symmetrical intermediate is invoked to rationalise the product formation. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(98)01171-5

文献信息

• Reaction mechanisms of gaseous organic cations. 20. Reactivity of ionized 3-phenylisoxazol-5(4H)-one
  作者：Angelo Liguori、Giovanni Sindona、Nicola Uccella

  DOI：10.1021/jo00335a025

  日期：1981.10