三氟甲基苯砜 | 426-58-4

• 物质功能分类: 生物化工 - 生化试剂
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 三氟甲基苯砜
• 中文别名: 苯基三氟甲砜；苯基三氟甲基砜
• 英文名称: (trifluoromethylsulfonyl)benzene
• 英文别名: phenyl trifluoromethyl sulfone；trifluoromethyl phenyl sulfone；4-trifluoromethylsulfonyl benzene；trifluoromethylsulfonylbenzene
• CAS: 426-58-4
• 化学式: C₇H₅F₃O₂S
• 分子量: 210.177
• InChiKey: UPGBQYFXKAKWQC-UHFFFAOYSA-N

物化性质

• 沸点：
  203°C(lit.)
• 密度：
  1.423±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  42.5
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2904909090
• 危险性防范说明：
  P305+P351+P338
• 危险性描述：
  H315,H319
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: (Trifluoromethane)sulfonylbenzene
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: (Trifluoromethane)sulfonylbenzene
CAS number: 426-58-4

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C7H5F3O2S
Molecular weight: 210.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen fluoride, sulfur oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  三氟甲基苯砜 在 sodium nitrate 、 硫酸 作用下， 反应 4.0h， 以82%的产率得到1-硝基-3-(三氟甲基磺酰基)苯
  参考文献：
  名称：

  （杂）芳基砜的Suzuki-Miyaura偶联：互补反应性可实现重复的聚芳基合成。

  摘要：

  理想的有机合成方法涉及CC键的快速构建，同时尽量少使用官能团相互转化。Suzuki-Miyaura交叉偶联（SMC）是形成联芳基键合的有效方法，但是亲电子分子的相对相似的反应性使得涉及两个以上连续偶合事件的迭代合成很难在没有其他操作的情况下实现。在这里，我们介绍了（杂）芳基砜作为SMC反应的亲电偶联伙伴，它显示了典型的芳基（假）卤化物和硝基芳烃之间的中间反应性。新的互补反应性使得带有氯，砜和硝基离去基团的芳烃能够快速顺序交叉偶联，从而仅在2步或3步中即可分别获得不对称的叔和季四芳基。（杂）芳基砜的SMC反应性在30多个实例中得到了证明。机理实验和DFT计算与作为限制周转步骤的砜CS键的氧化加成相一致。具有互补反应性的亲电交叉偶联伙伴的进一步发展，可能会为从少量多官能团芳烃开始发散的迭代合成开辟新的可能性。

  DOI：

  10.1002/anie.201908336
• 作为产物：
  描述：

  [(三氟甲基)亚磺酰]苯 在 chromium(VI) oxide 、 溶剂黄146 作用下， 生成 三氟甲基苯砜
  参考文献：
  名称：

  Yagupol'skii,L.M. et al., Journal of general chemistry of the USSR, 1965, vol. 35, p. 377 - 385

  摘要：

  DOI：

文献信息

• Preparation of Tri- and Difluoromethylsilanes via an Unusual Magnesium Metal-Mediated Reductive Tri- and Difluoromethylation of Chlorosilanes Using Tri- and Difluoromethyl Sulfides, Sulfoxides, and Sulfones
  作者：G. K. Surya Prakash、Jinbo Hu、George A. Olah

  DOI：10.1021/jo030110z

  日期：2003.5.1

  A new and efficient method for the preparation of tri- and difluoromethylsilanes using magnesium metal-mediated reductive tri- and difluoromethylation of chlorosilanes is reported using tri- and difluoromethyl sulfides, sulfoxides, and sulfones. The byproduct of the process is diphenyl disulfide. Since phenyl trifluoromethyl sulfone, sulfoxide, and sulfide are readily prepared from trifluoromethane

  据报道，使用三和二氟甲基硫化物，亚砜和砜，使用镁金属介导的氯硅烷的三和二氟甲基化还原反应来制备三和二氟甲基硅烷的新的有效方法。该方法的副产物是二苯基二硫化物。由于可以很容易地从三氟甲烷（CF（3）H）和二苯基二硫化物制备苯基三氟甲基砜，亚砜和硫化物，因此该方法可以认为是二苯基二硫化物的催化方法，用于制备（三氟甲基）三甲基硅烷（TMS-CF（3 ））来自不消耗臭氧的三氟甲烷。
• [EN] ANTI-AMYLOID COMPOUNDS AND METHODS<br/>[FR] COMPOSÉS ANTI-AMYLOÏDES ET PROCÉDÉS
  申请人：TREVENTIS CORP

  公开号：WO2012119035A1

  公开（公告）日：2012-09-07

  Anti-amyloid compounds are provided along with methods of use thereof.

  反淀粉样蛋白化合物及其用途方法。
• Inhibition Of Raf Kinase Using Symmetrical And Unsymmetrical Substituted Diphenyl Ureas
  申请人：Miller Scott

  公开号：US20080269265A1

  公开（公告）日：2008-10-30

  This invention relates to the use of a group of aryl ureas in treating raf mediated diseases, and pharmaceutical compositions for use in such therapy.

  这项发明涉及使用一组芳基脲类化合物治疗raf介导的疾病，以及用于该疗法的药物组合物。
• Chlorodifluoromethyl phenyl sulfone: a novel non-ozone-depleting substance-based difluorocarbene reagent for O- and N-difluoromethylations
  作者：Ji Zheng、Ya Li、Laijun Zhang、Jinbo Hu、Gerrit Joost Meuzelaar、Hans-Jürgen Federsel

  DOI：10.1039/b713156a

  日期：——

  Chlorodifluoromethyl phenyl sulfone, a previously unknown compound that can be readily prepared from non-ODS-based precursors, was found to act as a robust difluorocarbene reagent for O- and N-difluoromethylations.

  氯二氟甲基苯砜，一种先前未知的化合物，可以通过非臭氧层破坏性物质前体轻松制备，发现其可作为O-和N-二氟甲基化反应的强健二氟卡宾试剂。
• [EN] ARYL ETHERS AND USES THEREOF<br/>[FR] ARYLÉTHERS ET UTILISATIONS DE CEUX-CI
  申请人：PELOTON THERAPEUTICS INC

  公开号：WO2015035223A1

  公开（公告）日：2015-03-12

  The present disclosure relates to HIF-2α inhibitors and methods of making and using them for treating cancer. Certain compounds were potent in HIF-2α scintillation proximity assay, luciferase assay, and VEGF ELISA assay, and led to tumor size reduction and regression in 786-O xenograft bearing mice in vivo.

  本公开涉及HIF-2α抑制剂及其制备和用于治疗癌症的方法。某些化合物在HIF-2α闪烁近距离法、荧光素酶法和VEGF ELISA法中表现出强效，导致786-O异种移植瘤小鼠体内肿瘤大小减小和回归。