4-氯-3-三氟甲基-苯硫酚 | 18800-22-1

• 物质功能分类: 医药中间体 - 原料药中间体
• 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: 4-氯-3-三氟甲基-苯硫酚
• 中文别名: 4-氯-3-三氟甲基-苯硫醇
• 英文名称: 4-chloro-3-(trifluoromethyl)benzenethiol
• 英文别名: 4-chloro-3-(trifluoromethyl)thiophenol；4-Chlor-3-trifluormethylbenzolthiol；4-Chlor-3-trifluormethylthiophenol；4-Chloro-3-trifluoromethyl-benzenethiol
• CAS: 18800-22-1
• 化学式: C₇H₄ClF₃S
• mdl: MFCD00068898
• 分子量: 212.623
• InChiKey: VSZQSTUDNPQHCA-UHFFFAOYSA-N

物化性质

• 沸点：
  98-99 °C(Press: 18 Torr)
• 密度：
  1.441±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  1
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2930909090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Chloro-3-trifluoromethyl-benzenethiol
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: 4-Chloro-3-trifluoromethyl-benzenethiol
CAS number: 18800-22-1

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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.
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: C7H4ClF3S
Molecular weight: 212.6

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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 chloride, 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：

  4-氯-3-三氟甲基-苯硫酚 在 盐酸 、 双氧水 、 铁粉 、 碳酸氢钠 、 caesium carbonate 、 一水合肼 、 溶剂黄146 作用下， 以 乙醇 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 10.0h， 生成 N-(4-((4-chloro-3-(trifluoromethyl)phenyl)sulfonyl)phenyl)-1,3,4-thiadiazol-2-amine
  参考文献：
  名称：

  [EN] ARYL-AND HETEROARYL-SUBSTITUTED BENZENE DERIVATIVES AS MODULATORS OF PI3-KINASE SIGNALLING PATHWAYS
  [FR] DÉRIVÉS DE BENZÈNE SUBSTITUÉS PAR UN ARYLE ET HÉTÉROARYLE À TITRE DE MODULATEURS DES VOIES DE SIGNALISATION DE LA PI-3 KINASE

  摘要：

  公开号：

  WO2014026039A4
• 作为产物：
  描述：

  (4-chloro-3-(trifluoromethyl)phenyl)magnesium bromide 在 sulfur 作用下， 生成 4-氯-3-三氟甲基-苯硫酚
  参考文献：
  名称：

  New potential neuroleptics of the perathiepin and octoclothepin series: 8-Chloro-7-methoxy, 8-chloro-7-trifluoromethyl- and 7-fluoro-8-methyl-10-(4-methylpiperazino)-10,11-dihydrodibenzo[b,f]thiepin

  摘要：

  DOI：

  10.1135/cccc19771705

文献信息

• DISUBSTITUTED TRIFLUOROMETHYL PYRIMIDINONES AND THEIR USE
  申请人：BAYER PHARMA AKTIENGESELLSCHAFT

  公开号：US20160221965A1

  公开（公告）日：2016-08-04

  The present application relates to novel 2,5-disubstituted 6-(trifluoromethyl)pyrimidin-4(3H)-one derivatives, to processes for their preparation, to their use alone or in combinations for the treatment and/or prevention of diseases, and to their use for preparing medicaments for the treatment and/or prevention of diseases, in particular for treatment and/or prevention of cardiovascular, renal, inflammatory and fibrotic diseases.

  本申请涉及新颖的2,5-二取代6-(三氟甲基)嘧啶-4(3H)-酮衍生物，其制备方法，其单独或与其他药物联合用于治疗和/或预防疾病，以及用于制备治疗和/或预防疾病的药物，特别是用于治疗和/或预防心血管、肾脏、炎症和纤维化疾病。
• HETEROCYCLIC SUBSTITUTED TRIFLUOROMETHYL PYRIMIDINONES AND THEIR USE
  申请人：BAYER PHARMA AKTIENGESELLSCHAFT

  公开号：US20160237059A1

  公开（公告）日：2016-08-18

  The present application relates to novel heterocyclically substituted 6-(trifluoromethyl)pyrimidin-4(3H)-one derivatives, to processes for their preparation, to their use alone or in combinations for the treatment and/or prevention of diseases, and to their use for preparing medicaments for the treatment and/or prevention of diseases, in particular for treatment and/or prevention of cardiovascular, renal, inflammatory and fibrotic diseases.

  本申请涉及新颖的杂环取代的6-(三氟甲基)嘧啶-4(3H)-酮衍生物，其制备方法，它们单独或组合用于治疗和/或预防疾病，以及它们用于制备用于治疗和/或预防疾病的药物，特别是用于治疗和/或预防心血管、肾脏、炎症和纤维化疾病。
• [EN] PIPERIDINE-2,6-DIONES AS SMALL MOLECULE DEGRADERS OF HELIOS AND METHODS OF USE<br/>[FR] PIPÉRIDINE-2,6-DIONES UTILISÉES COMME AGENTS DE DÉGRADATION À PETITES MOLÉCULES D'HÉLIOS ET MÉTHODES D'UTILISATION
  申请人：DANA FARBER CANCER INST INC

  公开号：WO2021236885A1

  公开（公告）日：2021-11-25

  Disclosed are compounds and pharmaceutically acceptable salts, hydrates, solvates, prodrugs, stereoisomers, and tautomers thereof that may cause degradation of various proteins e.g., IKZF2 (Helios). Also disclosed are pharmaceutical compositions containing same, and methods of making and using the compounds to treat diseases and disorders associated with Helios and which may benefit from Helios degradation.

  本文披露了一些化合物及其药用盐、水合物、溶剂合物、前药、立体异构体和互变异构体，这些化合物可能导致各种蛋白质的降解，例如IKZF2（Helios）。同时还披露了含有这些化合物的药物组合物，以及使用这些化合物治疗与Helios相关的疾病和障碍，并可能从Helios降解中受益的方法。
• [EN] SUBSTITUTED PHENYL SULFONYL PHENYL TRIAZOLE THIONES AND USES THEREOF<br/>[FR] PHÉNYLSULFONYLPHÉNYLTRIAZOLETHIONES SUBSTITUÉES ET UTILISATIONS ASSOCIÉES
  申请人：NEUROPORE THERAPIES INC

  公开号：WO2019089478A1

  公开（公告）日：2019-05-09

  The present disclosure relates to substituted phenyl sulfonyl phenyl triazole thiones, pharmaceutical compositions containing them, and methods of using them.

  本公开涉及取代苯磺酰基苯三唑硫酮，含有它们的药物组合物，以及使用它们的方法。
• ARYL- AND HETEROARYL-SUBSTITUTED BENZENE DERIVATIVES AS MODULATORS OF PI3-KINASE SIGNALLING PATHWAYS
  申请人：Neuropore Therapies, Inc.

  公开号：US20150197513A1

  公开（公告）日：2015-07-16

  The present disclosure relates to certain aryl- or heteroaryl-substituted benzene derivatives, pharmaceutical compositions containing them, and methods of using them, including methods for modulating autophagy or preventing, reversing, slowing or inhibiting the PI3K-AKT-MTOR pathway, and methods of treating diseases that are associated with autophagy or the PI3K-AKT-MTOR pathway.

  本公开涉及某些含芳基或杂芳基取代的苯衍生物、含有它们的制药组合物以及使用它们的方法，包括调节自噬或预防、逆转、减缓或抑制PI3K-AKT-MTOR途径的方法，以及治疗与自噬或PI3K-AKT-MTOR途径相关的疾病的方法。