1,4-dichloro-3-chloromethyl-3-methyl-butan-2-one | 35039-91-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,4-dichloro-3-chloromethyl-3-methyl-butan-2-one
• 英文别名: 1,4-Dichlor-3-chlormethyl-3-methyl-butanon；1,4-dichloro-3-(chloromethyl)-3-methylbutan-2-one
• CAS: 35039-91-9
• 化学式: C₆H₉Cl₃O
• 分子量: 203.496
• InChiKey: JJNXYXUJMQBDEG-UHFFFAOYSA-N

物化性质

• 沸点：
  254.3±35.0 °C(Predicted)
• 密度：
  1.280±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.28
• 重原子数：
  10.0
• 可旋转键数：
  4.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  频哪酮 在 氯 作用下， 以 四氯化碳 为溶剂， 反应 1.0h， 生成 一氯频呐酮 、 1,1-二氯频哪酮 、 1,4-dichloro-3,3-dimethyl-butan-2-one 、 2,2,5,6,6-五甲基庚烯-3-酮 、 1,1,1-trichloro-3,3-dimethyl-2-butanone 、 1,1,4-Trichlor-3,3-dimethyl-butanon 、 4-氯-3,3-二甲基丁烷-2-酮 、 1,4-dichloro-3-chloromethyl-3-methyl-butan-2-one 、 1,1,4,4-tetrachloro-3,3-dimethyl-butan-2-one 、 1,1,4-trichloro-3-chloromethyl-3-methyl-butan-2-one 、 1,1,1,4-tetrachloro-3-methyl-3-(chloromethyl)butan-2-one 、 1,1,4-trichloro-3,3-bis-(chloromethyl)butan-2-one 、 1,1,1,4,4-Pentachloro-3-methyl-3-(chloromethyl)butane-2-one 、 1,1,1,4-Tetrachloro-3,3-bis(chloromethyl)butane-2-one 、 1,1,1,4,4-pentachloro-3,3-bis(chloromethyl)butane-2-one 、 1,1,1,4,4,4-hexachloro-3-(dichloromethyl)-3-(chloromethyl)butane-2-one
  参考文献：
  名称：

  Identification of organic reaction products in the absence of additivity of chromatographic retention indices. Chloro derivatives of methyl-tert-butyl ketone

  摘要：

  As a result of a joint interpretation of mass spectra and gas chromatographic retention indices more than ten products of free radical chlorination of methyl-tert-butyl ketone are identified. They contain from one to six chlorine atoms in the molecule and were not previously characterized either by mass spectrometric or chromatographic reference data. It is found that retention index increments corresponding to a gradual increase in the number of chlorine atoms in the molecule per unit are non-additive and vary in wide ranges (from 53 i.u. to 219 i.u.), which does not hinder the use of separate elements of additive schemes for the estimation of the indices of products of such non-regioselective reactions.

  DOI：

  10.1134/s0022476613030050