2,3-Dichlor-4-mercapto-anilin | 15178-56-0

• 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: 2,3-Dichlor-4-mercapto-anilin
• 英文别名: 4-Amino-2,3-dichlorobenzenethiol；4-amino-2,3-dichlorobenzenethiol
• CAS: 15178-56-0
• 化学式: C₆H₅Cl₂NS
• 分子量: 194.084
• InChiKey: DYFCPBGLBXJKKA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  27
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2,3-Dichlor-4-mercapto-anilin 在 氯化亚砜 、 sodium tungstate (VI) dihydrate 、 硫酸 、 双氧水 、 三乙胺 作用下， 以 水 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 39.17h， 生成 (2R)-N-[2,3-dichloro-4-(ethylsulfonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
  参考文献：
  名称：

  Kepner-Tregoe Decision Analysis as a Tool To Aid Route Selection. Part 3. Application to a Back-Up Series of Compounds in the PDK Project

  摘要：

  Kepner-Tregoe Decision Analysis was used to rank 22 potential routes to a back-up series of compounds in the PDK project. The ten highest scoring routes were evaluated practically, affording four new synthetic sequences for preparing the target compounds.

  DOI：

  10.1021/op8000355
• 作为产物：
  描述：

  2,3-二氯苯胺 在 sodium sulfide 、 溴 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 2.17h， 生成 2,3-Dichlor-4-mercapto-anilin
  参考文献：
  名称：

  Kepner-Tregoe Decision Analysis as a Tool To Aid Route Selection. Part 3. Application to a Back-Up Series of Compounds in the PDK Project

  摘要：

  Kepner-Tregoe Decision Analysis was used to rank 22 potential routes to a back-up series of compounds in the PDK project. The ten highest scoring routes were evaluated practically, affording four new synthetic sequences for preparing the target compounds.

  DOI：

  10.1021/op8000355

文献信息

• Kepner-Tregoe Decision Analysis as a Tool To Aid Route Selection. Part 3. Application to a Back-Up Series of Compounds in the PDK Project
  作者：Jeremy S. Parker、John F. Bower、Paul M. Murray、Bharti Patel、Pere Talavera

  DOI：10.1021/op8000355

  日期：2008.11.21

  Kepner-Tregoe Decision Analysis was used to rank 22 potential routes to a back-up series of compounds in the PDK project. The ten highest scoring routes were evaluated practically, affording four new synthetic sequences for preparing the target compounds.