1-(2,4-dichloro-phenyl)-3-nitro-propan-1-one | 62847-54-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(2,4-dichloro-phenyl)-3-nitro-propan-1-one
• 英文别名: 1-(2,4-Dichlorphenyl)-3-nitro-1-propanon；1-(2,4-Dichlorophenyl)-3-nitropropan-1-one
• CAS: 62847-54-5
• 化学式: C₉H₇Cl₂NO₃
• 分子量: 248.065
• InChiKey: QUYNTBBTNJOYTQ-UHFFFAOYSA-N

物化性质

• 熔点：
  80-81 °C
• 沸点：
  379.2±32.0 °C(Predicted)
• 密度：
  1.424±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  62.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-(2,4-dichloro-phenyl)-3-nitro-propan-1-one 在 盐酸 作用下， 生成 3-chloro-5-(2,4-dichloro-phenyl)-isoxazole
  参考文献：
  名称：

  Isoxazole anthelmintics

  摘要：

  A series of 3-halo-5-phenyl- and 3-phenyl-5-haloisoxazoles has demonstrated anthelmintic activity at doses ranging from 16 to 500 mg/kg orally against the rat roundworm, Nippostrongylus braziliensis. In the 5-phenyl series a halogen at the 3 position of the isoxazole ring was required for activity. However, in the 3-phenyl series activity was maintained after replacement of the 5-halogen with certain alkoxyl, thioalkoxyl, or amino groups. The 3-phenyl and 5-phenyl series apparently are not acting biologically at a common receptor site. Synthetic methods and structure-activity relationships are discussed.

  DOI：

  10.1021/jm00217a014
• 作为产物：
  描述：

  1,3-二氯苯 在 三氯化铝 、 间苯三酚 、 sodium nitrite 作用下， 生成 1-(2,4-dichloro-phenyl)-3-nitro-propan-1-one
  参考文献：
  名称：

  Isoxazole anthelmintics

  摘要：

  A series of 3-halo-5-phenyl- and 3-phenyl-5-haloisoxazoles has demonstrated anthelmintic activity at doses ranging from 16 to 500 mg/kg orally against the rat roundworm, Nippostrongylus braziliensis. In the 5-phenyl series a halogen at the 3 position of the isoxazole ring was required for activity. However, in the 3-phenyl series activity was maintained after replacement of the 5-halogen with certain alkoxyl, thioalkoxyl, or amino groups. The 3-phenyl and 5-phenyl series apparently are not acting biologically at a common receptor site. Synthetic methods and structure-activity relationships are discussed.

  DOI：

  10.1021/jm00217a014

文献信息

• CARR J. B.; DURHAM H. G.; HASS D. K., J. MED. CHEM. <JMCM-AR>, 1977, 20, NO 7, 934-939
  作者：CARR J. B.、 DURHAM H. G.、 HASS D. K.

  DOI：——

  日期：——