2,2,2-trichloro-1-(2,4-dichlorophenyl)ethanol | 6781-47-1

• 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: 2,2,2-trichloro-1-(2,4-dichlorophenyl)ethanol
• 英文别名: 1-(2,4-Dichlorphenyl)-2,2,2-trichlorethanol；2,2,2-Trichlor-1-(2,4-dichlor-phenyl)-aethanol
• CAS: 6781-47-1
• 化学式: C₈H₅Cl₅O
• 分子量: 294.392
• InChiKey: HDBCJFHWHPICAN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2,2,2-trichloro-1-(2,4-dichlorophenyl)ethanol 、 苯甲醚 在 三氟甲磺酸 作用下， 生成 2,4-Dichloro-1-[2,2,2-trichloro-1-(4-methoxy-phenyl)-ethyl]-benzene
  参考文献：
  名称：

  Physicochemical-activity relationships in asymmetrical analogues of methoxychlor

  摘要：

  Compounds of the general formula 2-aryl-2-(p-methoxyphenyl)-1,1,1-trichloroethane have been prepared and tested for toxicity toward houseflies, pretreated for 1 h with 2mug of piperonyl butoxide. The majority of the compounds synthesized were chosen with the aid of computer programs designed to ensurewell-spread sets of minimally correlated physicochemical parameter values. A nonlinear two-dimensional representation was used to map the active region of physiochemical parameter space and a regression equation was obtained relating the observed toxicity to a combination of these physicochemical parameters. The equation indicates that toxicity increases with the hydrophobicity of the molecules but is decreased markedly by the introduction of bulky substituents into the ortho positions of the benzene ring and less markedly by bulky substituents in the meta and para positions. Substituents which donate electrons to the benzene ring by the "resonance" effect favor high toxicity. The equation performs well in forecasting the toxicity of further members of the series.

  DOI：

  10.1021/jm00232a014
• 作为产物：
  描述：

  四氯化碳 、 2,4-二氯苯甲醛 在 tin(ll) chloride 作用下， 以 二甲基亚砜 为溶剂， 生成 2,2,2-trichloro-1-(2,4-dichlorophenyl)ethanol
  参考文献：
  名称：

  Atkins, Paul J.; Gold, Victor; Routledge, Paul J., Journal of the Chemical Society. Perkin transactions II, 1985, p. 1563 - 1566

  摘要：

  DOI：

文献信息

• �ber einige ?,?,?-Trichlor-?-[dichlor-phenyl]-�thanole
  作者：R. Riemschneider

  DOI：10.1007/bf00902812

  日期：——
• DE2644590
  申请人：——

  公开号：——

  公开（公告）日：——
• ATKINS, P. J.;GOLD, V.;ROUTLEDGE, P. J., J. CHEM. SOC. PERKIN TRANS., 1985, N 10, 1563-1566
  作者：ATKINS, P. J.、GOLD, V.、ROUTLEDGE, P. J.

  DOI：——

  日期：——
• Physicochemical-activity relationships in asymmetrical analogues of methoxychlor
  作者：Peter J. Goodford、Alan T. Hudson、G. Clive Sheppey、Raymond Wootton、Malcolm H. Black、Graeme J. Sutherland、John C. Wickham

  DOI：10.1021/jm00232a014

  日期：1976.10

  Compounds of the general formula 2-aryl-2-(p-methoxyphenyl)-1,1,1-trichloroethane have been prepared and tested for toxicity toward houseflies, pretreated for 1 h with 2mug of piperonyl butoxide. The majority of the compounds synthesized were chosen with the aid of computer programs designed to ensurewell-spread sets of minimally correlated physicochemical parameter values. A nonlinear two-dimensional representation was used to map the active region of physiochemical parameter space and a regression equation was obtained relating the observed toxicity to a combination of these physicochemical parameters. The equation indicates that toxicity increases with the hydrophobicity of the molecules but is decreased markedly by the introduction of bulky substituents into the ortho positions of the benzene ring and less markedly by bulky substituents in the meta and para positions. Substituents which donate electrons to the benzene ring by the "resonance" effect favor high toxicity. The equation performs well in forecasting the toxicity of further members of the series.
• Atkins, Paul J.; Gold, Victor; Routledge, Paul J., Journal of the Chemical Society. Perkin transactions II, 1985, p. 1563 - 1566
  作者：Atkins, Paul J.、Gold, Victor、Routledge, Paul J.

  DOI：——

  日期：——