ethyl 3-((4-chlorophenyl)thio)-2,2,3-trifluoropropanate | 1253930-80-1

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: ethyl 3-((4-chlorophenyl)thio)-2,2,3-trifluoropropanate
• 英文别名: ethyl 3-(4-chlorophenylthio)-2,2,3-trifluoropropanoate；ethyl 3-(4-chlorophenyl)sulfanyl-2,2,3-trifluoropropanoate
• CAS: 1253930-80-1
• 化学式: C₁₁H₁₀ClF₃O₂S
• 分子量: 298.713
• InChiKey: IGRDXYCDGMPHNZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  18
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  51.6
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  萘 、 ethyl 3-((4-chlorophenyl)thio)-2,2,3-trifluoropropanate 在 四氯化锡 作用下， 以 二氯甲烷 为溶剂， 反应 15.0h， 以94%的产率得到ethyl 3-(4-chlorophenylthio)-2,2-difluoro-3-(naphthalen-1-yl)propanoate
  参考文献：
  名称：

  Polyfluorination Using IF₅

  摘要：

  The polyfluorination of alpha-(arylthio)carbonyl compounds was achieved by a successive application of polyfluorination using IF5, Friedel Crafts arylation, and desulfurizing fluorination using IF5. Three to six fluorine atoms were selectively introduced to the carbons located between the aromatic ring and the carbonyl group.

  DOI：

  10.1021/jo101672g
• 作为产物：
  描述：

  2-[(4-氯苯基)硫代]丙酸乙酯 在 iodine pentafluoride-pyridine-hydrogen fluoride 、 C₆H₁₅N*7FH 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 14.0h， 以63%的产率得到ethyl 3-((4-chlorophenyl)thio)-2,2,3-trifluoropropanate
  参考文献：
  名称：

  METHOD FOR PRODUCING FLUORINATED ORGANIC COMPOUND AND FLUORINATING REAGENT

  摘要：

  本发明的目的是提供一种高产的制备氟化有机化合物的方法，该氟化有机化合物通过使用仅含有IF5-吡啶-HF的氟化剂制备的传统方法无法获得足够的产量。本发明的另一个目的是提供一种氟化试剂。实现该目的的手段是提供一种制备氟化有机化合物的方法，包括步骤A：通过将有机化合物与(1)IF5-吡啶-HF和(2)至少选择自胺氢氟化物、XaF(其中X代表氢、钾、钠或锂)、氧化剂和还原剂组成的群体中的至少一种添加剂接触来进行氟化。

  公开号：

  US20150315136A1

文献信息

• COMPOSITION, FLUORINATING REAGENT, AND METHOD FOR PRODUCING FLUORINATED ORGANIC COMPOUND
  申请人：Daikin Industries, Ltd.

  公开号：EP3287431A1

  公开（公告）日：2018-02-28

  An object of the present invention is to provide a method for producing a fluorinated organic compound with a high yield without using carbon tetrachloride in view of the fact that the production of a fluorinated organic compound with a sufficient yield was impossible for a hitherto-known method that uses a fluorinating agent that contains IF5-pyridine-HF alone. Another object of the present invention is to provide a fluorinating reagent that is capable of achieving this object. The present invention provides a composition comprising (1) IF5 and (2) an aprotic solvent (with the proviso that carbon tetrachloride is excluded), wherein the aprotic solvent is contained in an amount within a range of 50 mass ppm to 20 mass%.

  本发明的一个目的是提供一种不使用四氯化碳就能高产率生产含氟有机化合物的方法，因为以前已知的仅使用含有 IF5-吡啶-HF的氟化剂的方法无法生产出足够产率的含氟有机化合物。本发明的另一个目的是提供一种能够实现这一目的的氟化试剂。本发明提供了一种组合物，该组合物包含 (1) IF5 和 (2) 一种壬烷溶剂（但不包括四氯化碳），其中壬烷溶剂的含量在 50 质量ppm 至 20 质量％的范围内。
• Composition, fluorinating reagent, and method for producing fluorinated organic compound
  申请人：DAIKIN INDUSTRIES, LTD.

  公开号：US11091432B2

  公开（公告）日：2021-08-17

  An object of the present invention is to provide a method for producing a fluorinated organic compound with a high yield without using carbon tetrachloride in view of the fact that the production of a fluorinated organic compound with a sufficient yield was impossible for a hitherto-known method that uses a fluorinating agent that contains IF5-pyridine-HF alone. Another object of the present invention is to provide a fluorinating reagent that is capable of achieving this object. The present invention provides a composition comprising (1) IF5 and (2) an aprotic solvent (with the proviso that carbon tetrachloride is excluded), wherein the aprotic solvent is contained in an amount within a range of 50 mass ppm to 20 mass %.

  本发明的一个目的是提供一种不使用四氯化碳就能高产率生产含氟有机化合物的方法，因为以前已知的仅使用含有 IF5-吡啶-HF的氟化剂的方法无法生产出足够产率的含氟有机化合物。本发明的另一个目的是提供一种能够实现这一目的的氟化试剂。本发明提供了一种组合物，该组合物包含 (1) IF5 和 (2) 一种烷基溶剂（但不包括四氯化碳），其中烷基溶剂的含量在 50 质量 ppm 至 20 质量 % 的范围内。
• US9758455B2
  申请人：——

  公开号：US9758455B2

  公开（公告）日：2017-09-12
• Polyfluorination Using IF₅
  作者：Tadahito Fukuhara、Shoji Hara

  DOI：10.1021/jo101672g

  日期：2010.11.5

  The polyfluorination of alpha-(arylthio)carbonyl compounds was achieved by a successive application of polyfluorination using IF5, Friedel Crafts arylation, and desulfurizing fluorination using IF5. Three to six fluorine atoms were selectively introduced to the carbons located between the aromatic ring and the carbonyl group.
• METHOD FOR PRODUCING FLUORINATED ORGANIC COMPOUND AND FLUORINATING REAGENT
  申请人：DAIKIN INDUSTRIES, LTD.

  公开号：US20150315136A1

  公开（公告）日：2015-11-05

  Object: An object of the present invention is to provide a method for producing, with a high yield, a fluorinated organic compound, the fluorinated organic compound having not been produced with a sufficient yield by a conventional method for producing a fluorinated organic compound using a fluorinating agent containing IF 5 -pyridine-HF alone. Another object of the present invention is to provide a fluorinating reagent. Means for achieving the object: A method for producing a fluorinated organic compound comprising step A of fluorinating an organic compound by bringing the organic compound into contact with (1) IF 5 -pyridine-HF and (2) at least one additive selected from the group consisting of amine hydrogen fluorides, X a F (wherein X a represents hydrogen, potassium, sodium, or lithium), oxidizers, and reducing agents.

  本发明的目的是提供一种高产的制备氟化有机化合物的方法，该氟化有机化合物通过使用仅含有IF5-吡啶-HF的氟化剂制备的传统方法无法获得足够的产量。本发明的另一个目的是提供一种氟化试剂。实现该目的的手段是提供一种制备氟化有机化合物的方法，包括步骤A：通过将有机化合物与(1)IF5-吡啶-HF和(2)至少选择自胺氢氟化物、XaF(其中X代表氢、钾、钠或锂)、氧化剂和还原剂组成的群体中的至少一种添加剂接触来进行氟化。