4-氯-5-氯磺酰基-2-氟苯甲酸 | 56447-54-2

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯甲酸系列
• 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-5-氯磺酰基-2-氟苯甲酸
• 中文别名: 4-氯-5-氯磺酰-2-氟苯甲酸；4-氯-2-氟-5-磺酰氯苯甲酸
• 英文名称: 4-chloro-5-(chlorosulfonyl)-2-fluorobenzoic acid
• 英文别名: 4-chloro-2-fluoro-5-chlorosulfonylbenzoic acid；3-chlorosulfonyl-4-chloro-6-fluorobenzoic acid；4-chloro-5-chlorosulfonyl-2-fluorobenzoic acid
• CAS: 56447-54-2
• 化学式: C₇H₃Cl₂FO₄S
• mdl: MFCD06658273
• 分子量: 273.069
• InChiKey: YMIBTQKARVYVLX-UHFFFAOYSA-N

物化性质

• 沸点：
  427.0±45.0 °C(Predicted)
• 密度：
  1.764±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  79.8
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2916399090
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险品运输编号：
  3261
• 危险性描述：
  H314
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Chloro-5-(chlorosulfonyl)-2-fluorobenzoic acid
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-5-(chlorosulfonyl)-2-fluorobenzoic acid
CAS number: 56447-54-2

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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: C7H3Cl2FO4S
Molecular weight: 273.1

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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

制备方法与用途

4-氯-5-氯磺酰基-2-氟苯甲酸可用作有机合成中间体。

化学性质 这是一种白色的结晶粉末，熔点为145－146.5℃。

上下游信息

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  ——	4-Chlor-2-fluor-5-methylsulfonylbenzoesaeure	56447-38-2	C8H6ClFO4S	252.651
  4-氯-2-氟-5-氨磺酰苯甲酸	4-chloro-2-fluoro-5-sulfamoylbenzoic acid	4793-22-0	C7H5ClFNO4S	253.638
  ——	4-chloro-2-fluoro-5-phenylmethanesulfonyl-benzoic acid	328392-76-3	C14H10ClFO4S	328.748

反应信息

• 作为反应物：
  描述：

  4-氯-5-氯磺酰基-2-氟苯甲酸 在 氨 、 三乙胺 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 乙二醇二甲醚 为溶剂， 反应 32.0h， 生成 呋塞米
  参考文献：
  名称：

  [EN] FUROSEMIDE ANALOGUES AND COMPOSITIONS AND USES THEREOF FOR TREATMENT OF ALZHEIMER'S DISEASE
  [FR] ANALOGUES DE FUROSÉMIDE, COMPOSITIONS ET UTILISATIONS ASSOCIÉES POUR LE TRAITEMENT DE LA MALADIE D'ALZHEIMER

  摘要：

  本申请提供了一般公式Z的呋塞米类似物，具有作为抗Aβ聚集剂和/或抑制Aβ诱导的神经炎症的活性。这些化合物在预防、延迟和/或治疗阿尔茨海默病方面是有用的。因此，本申请还提供了用于预防、延迟和/或治疗阿尔茨海默病的药物组合物和方法。

  公开号：

  WO2020257940A1
• 作为产物：
  描述：

  4-氯-2-氟苯甲酸 在 氯磺酸 作用下， 反应 5.0h， 以90%的产率得到4-氯-5-氯磺酰基-2-氟苯甲酸
  参考文献：
  名称：

  呋塞米类似物作为阿尔茨海默病蛋白病和免疫病治疗剂的设计、合成和生物学评价

  摘要：

  β-淀粉样蛋白 (Aβ) 触发的蛋白病理和免疫病理过程是阿尔茨海默病 (AD) 的假定原因。单体 Aβ 来源于淀粉样前体蛋白，然后聚集成各种组装体，包括寡聚体和原纤维，它们会破坏神经元膜的完整性并诱导细胞损伤。Aβ 具有直接的神经毒性/突触毒性，但也可能通过小胶质细胞的伴随激活诱导神经炎症。此前，我们已经证明呋塞米是一种已知的基于邻氨基苯甲酸的药物，能够下调促炎小胶质细胞 M1 表型并上调抗炎 M2 表型。为了进一步探索呋塞米的药理作用，本研究报告了一系列针对 Aβ 聚集和神经炎症的呋塞米类似物，从而解决 AD 的联合蛋白病理 - 免疫病理发病机制。合成并评估了四十种化合物。化合物3c、3g和20抑制Aβ寡聚化；33和34抑制Aβ纤维化。3g和34抑制 TNF-α、IL-6 和一氧化氮的产生，下调 COX-2 和 iNOS 的表达，并促进小胶质细胞吞噬活性，表明对 Aβ 聚集和神经炎症具有

  DOI：

  10.1016/j.ejmech.2021.113565

文献信息

• Sulfonylcarboxamide derivatives, process for their preparation and their use as pharmaceuticals
  申请人：Aventis Pharma Deutschland GmbH

  公开号：US06342512B1

  公开（公告）日：2002-01-29

  Sulfonylcarboxamide derivatives of formula I, their physiologically acceptable salts and/or physiologically functional derivatives, methods of making these compounds, their use for preparing medicines for the prevention and treatment of hyperlipidemia and arteriosclerotic disorders. The compounds of formula I have the following structure: in which the radicals are as defined and their physiologically acceptable salts and physiologically functional derivatives are described.

  公式I的磺酰基甲酰胺衍生物，其生理上可接受的盐和/或生理功能衍生物，制备这些化合物的方法，它们用于制备用于预防和治疗高脂血症和动脉粥样硬化疾病的药物。公式I的化合物具有以下结构：其中基团如定义的那样，并描述它们的生理上可接受的盐和生理功能衍生物。
• Process for preparing sulfonylcarboxamide derivatives
  申请人：——

  公开号：US20020147337A1

  公开（公告）日：2002-10-10

  An improved process for preparing sulfonylcarboxamide derivatives of the formula I 1 in which the radicals have the given meanings. The compounds are suitable, for example, for use as antilipemics.

  一种改进的制备公式I中磺酰基羧酰胺衍生物的方法，其中基团具有给定的含义。这些化合物适用于例如作为降脂药使用。
• [EN] N-HYDROXYLSULFONAMIDE DERIVATIVES AS NITROXYL DONORS<br/>[FR] DÉRIVÉS N-HYDROXYLSULFONAMIDE UTILISÉS COMME DONNEURS DE NITROXYLE
  申请人：CARDIOXYL PHARMACEUTICALS INC

  公开号：WO2017070084A1

  公开（公告）日：2017-04-27

  The disclosed subject matter provides N- hydroxylsulfonamide derivative compounds of formulae (I), (II) or (III) as drawn below, pharmaceutical compositions comprising such compounds, kits comprising such compounds, and methods of using such compounds or pharmaceutical compositions. In particular, the disclosed subject matter provides methods of using such compounds or pharmaceutical compositions for treating heart failure.

  所披露的主题提供了如下所示的式(I)、(II)或(III)的N-羟基磺酰胺衍生物化合物，包括这些化合物的药物组合物、包含这些化合物的试剂盒，以及使用这些化合物或药物组合物的方法。具体而言，所披露的主题提供了使用这些化合物或药物组合物治疗心力衰竭的方法。
• 11-Beta HSD 1 inhibitors
  申请人：Xiang Shaoyun Jason

  公开号：US20070219198A1

  公开（公告）日：2007-09-20

  This invention relates to inhibiting 11βHSD1.

  该发明涉及抑制11βHSD1。
• 11-Beta HSD1 Inhibitors
  申请人：Xiang Jason Shaoyun

  公开号：US20100029648A1

  公开（公告）日：2010-02-04

  This invention relates to inhibiting 11βHSD1.

  本发明涉及抑制11βHSD1。