五氟化(3-苯酚基)硫 | 672-31-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 五氟化(3-苯酚基)硫
• 中文别名: 3-(五氟磺酰基)苯酚
• 英文名称: 3-(pentafluorosulfanyl)phenol
• 英文别名: 3-(pentafluorothio)phenol；3-hydroxy(pentafluorosulfanyl)benzene；3-(pentafluoro-λ6-sulfaneyl)phenol；3-Hydroxy-phenylschwefelpentafluorid；3-(pentafluoro-λ6-sulfanyl)phenol
• CAS: 672-31-1
• 化学式: C₆H₅F₅OS
• mdl: MFCD03788515
• 分子量: 220.163
• InChiKey: KVOACEHJTNSNBD-UHFFFAOYSA-N

物化性质

• 熔点：
  66.5 °C
• 沸点：
  81.5 °C(Press: 3.0 Torr)

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  13
• 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：
  21.2
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 危险品标志：
  T

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(Pentafluorothio)phenol
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H301: Toxic if swallowed
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
Avoid breathing dust/fume/gas/mist/vapours/spray
P261:
P280: Wear protective gloves/protective clothing/eye protection/face protection
P301+P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P405: Store locked up

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Section 3. Composition/information on ingredients.
Ingredient name: 3-(Pentafluorothio)phenol
CAS number: 672-31-1

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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.
Storage: Store in closed vessels, refrigerated.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C6H5F5OS
Molecular weight: 220.2

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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：

  五氟化(3-苯酚基)硫 在 manganese(IV) oxide 、 sodium dithionite 、 硫酸 、 palladium 10% on activated carbon 、 氢气 、 sodium carbonate 、 sodium nitrite 作用下， 以 乙醇 、 水 为溶剂， 反应 6.1h， 生成 (pentafluorosulfanyl)hydroquinone
  参考文献：
  名称：

  由取代的（五氟硫烷基）苯合成脂肪族五氟化硫的反应活性。

  摘要：

  用过氧化氢和硫酸氧化3-和4-五氟硫烷基取代的茴香醚和苯酚，得到SF5取代的粘康内酯，马来酸和琥珀酸的混合物。提出了形成脂族SF5化合物的合理机制，并研究了它们的化学反应性。合成了SF5取代的对苯醌。其氧化导致2-（五氟硫烷基）马来酸的产率提高。SF 5-取代的马来酸酐和对苯醌与环戊二烯的反应提供了Diels-Alder加合物。研究了3-（五氟硫烷基）粘康内酯在酸性，中性和碱性水性介质中的分解，并通过2-（五氟硫烷基）马来酸的脱羧反应得到了3-（五氟硫烷基）丙烯酸。

  DOI：

  10.3762/bjoc.12.12
• 作为产物：
  描述：

  3-硝基苯基五氟化硫 在 铁粉 盐酸 、 硫酸 、 氢气 、 sodium nitrite 作用下， 以 异丙醇 为溶剂， 生成 五氟化(3-苯酚基)硫
  参考文献：
  名称：

  Synthesis of Some Arylsulfur Pentafluoride Pesticides and Their Relative Activities Compared to the Trifluoromethyl Analogues

  摘要：

  含有芳基硫五氟化物基团的杀虫剂的例子已经制备，并将它们的生物活性与相应的三氟甲基类比较。一种苯基硫五氟化物类似物杀虫剂噻虫胺，对抗马蝇的耐药品种进行了筛选，显示出比相应的三氟甲基类似物更高的活性。

  DOI：

  10.2533/000942904777678172

文献信息

• [EN] COMPOUNDS AND METHODS FOR TREATING OXALATE-RELATED DISEASES<br/>[FR] COMPOSÉS ET MÉTHODES DE TRAITEMENT DE MALADIES LIÉES À L'OXALATE
  申请人：OXALURX INC

  公开号：WO2019165159A1

  公开（公告）日：2019-08-29

  Disclosed herein are compounds and compositions for modulating glycolate oxidase, useful for treating oxalate-related diseases, such as hyperoxaluria, where modulating glycolate oxidase is expected to be therapeutic to a patent in need thereof. Methods of modulating glycolate oxidase activity in a human or animal subject is also provided.

  本文披露了用于调节甘醇酸氧化酶的化合物和组合物，用于治疗与草酸盐相关的疾病，如高草酸尿症，其中调节甘醇酸氧化酶预计对需要治疗的患者具有疗效。还提供了在人类或动物主体中调节甘醇酸氧化酶活性的方法。
• 新型EP4拮抗剂的合成及其在癌症和炎症中的用途
  申请人：湖北生物医药产业技术研究院有限公司

  公开号：CN113354585A

  公开（公告）日：2021-09-07

  本发明提出了一种有效拮抗EP4的新化合物，其为式I所示化合物，或者式I所示化合物的互变异构体、立体异构体、水合物、溶剂化物、药学可接受的盐或前药：其中：R1选自‑CH3、‑CHF2和‑CF3；R2选自C2‑C6烷基、C3‑C6环烷基、被卤素取代的C2‑C6烷基、被卤素取代的C3‑C6环烷基；R3选自氢、卤素、C1‑C2烷基、被氟取代的C1‑C2烷基；R4选自氢、卤素、C1‑C6烷基、C1‑C6烷氧基、被卤素取代的C1‑C6烷基、被卤素取代的C1‑C6烷氧基。
• [EN] SUBSTITUTED BENZIMIDAZOLES<br/>[FR] BENZIMIDAZOLES SUBSTITUÉS
  申请人：BAYER PHARMA AG

  公开号：WO2012130905A1

  公开（公告）日：2012-10-04

  The present invention relates to substituted benzimidazole compounds of general formula (I) in which R3, R5 and A are as defined in the claims, to methods of preparing said compounds, to pharmaceutical compositions and combinations comprising said compounds and to the use of said compounds for manufacturing a pharmaceutical composition for the treatment or prophylaxis of a disease, in particular of a hyper-proliferative and/or angiogenesis disorder, as a sole agent or in combination with other active ingredients.

  本发明涉及一般式（I）中的取代苯并咪唑化合物，其中R3、R5和A如权利要求中所定义，以及制备所述化合物的方法，包括含有所述化合物的药物组合物和配方，以及利用所述化合物制造用于治疗或预防疾病的药物组合物，特别是治疗或预防过度增殖和/或血管生成障碍的疾病，作为唯一药剂或与其他活性成分联合使用。
• Accelerated SuFEx Click Chemistry For Modular Synthesis**
  作者：Christopher J. Smedley、Joshua A. Homer、Timothy L. Gialelis、Andrew S. Barrow、Rebecca A. Koelln、John E. Moses

  DOI：10.1002/anie.202112375

  日期：2022.1.21

  We report accelerated SuFEx click chemistry utilizing a synergistic BTMG-HMDS catalytic system. The power and versatility of the reaction are showcased by the SuFEx synthesis of >100 unique molecules from diverse SuFExable hubs. Accelerated SuFEx is a next generation click reaction that improves upon existing protocols and expands the scope of accessible products.

  我们报告了利用协同 BTMG-HMDS 催化系统加速的 SuFEx 点击化学。来自不同 SuFExable 中心的超过 100 种独特分子的 SuFEx 合成展示了反应的力量和多功能性。Accelerated SuFEx 是下一代点击反应，它改进了现有协议并扩大了可访问产品的范围。
• [EN] PROCESS FOR THE PREPARATION OF 3- AND 4-(PENTAFLUOROSULFANYL)BENZENES<br/>[FR] PROCÉDÉ DE PRÉPARATION DE 3- ET 4-(PENTAFLUOROSULFANYL)BENZÈNES
  申请人：USTAV ORGANICKE CHEMIE A BIOCHEMIE AKADEMIE

  公开号：WO2012045290A1

  公开（公告）日：2012-04-12

  Process for the preparation of substituted 3- and 4-(pentafluorosulfanyI)benzenes of general formula 3 and 4 by nucleophilic aromatic substitution, where nitrobenzene having pentafiuorosulfanyl group connected in position 3 or 4 is allowed to react in concentration range 0.01 to 8.0 mol.l-1 with compound RY-M+, where R is selected from a group comprising saturated, unsaturated, acyclic, cyclic or aromatic, substituted or unsubstituted carbon chain, Y is the element of VI. B group and M+ is the metal ion, in an organic solvent. The invention includes also further chemical modifications of primary products.

  通过亲核芳香取代法制备通式3和4的取代3-和4-(五氟硫基)苯的过程，其中允许在浓度范围为0.01至8.0 mol.l-1的条件下，将具有连接在3位或4位的五氟硫基团的硝基苯与化合物RY-M+发生反应，其中R选自包括饱和、不饱和、无环、环状或芳香的取代或未取代碳链的一组，Y是VI.B族元素，M+是金属离子，在有机溶剂中。该发明还包括对初级产物的进一步化学修饰。