[4-(氯磺酰基)苯基]乙酸 | 22958-99-2

• 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-(氯磺酰基)苯基]乙酸
• 中文别名: 4-氯磺酰基苯乙酸
• 英文名称: 2-(4-(chlorosulfonyl)phenyl)acetic acid
• 英文别名: [4-(Chlorosulfonyl)phenyl]acetic acid；2-(4-chlorosulfonylphenyl)acetic acid
• CAS: 22958-99-2
• 化学式: C₈H₇ClO₄S
• mdl: MFCD03094677
• 分子量: 234.66
• InChiKey: FQSSPHAFXLRJBR-UHFFFAOYSA-N

物化性质

• 熔点：
  134-136°C
• 沸点：
  393.8±25.0 °C(Predicted)
• 密度：
  1.528±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于氯仿（少许）、DMSO（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  79.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 储存条件：
  存储条件：2-8°C，密封，干燥，惰性气体

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(Chlorosulphonyl)phenylacetic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H319: Causes serious eye irritation
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 4-(Chlorosulphonyl)phenylacetic acid
CAS number: 22958-99-2

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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.

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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: C8H7ClO4S
Molecular weight: 234.7

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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, 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-(氯磺酰基)苯基]乙酸 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 1.0h， 生成 2-{4-[(methylamino)sulfonyl]phenyl}-N-[4-phenyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]acetamide
  参考文献：
  名称：

  [EN] NOVEL COMPOUNDS
  [FR] NOUVEAUX COMPOSÉS

  摘要：

  新型视黄醇相关孤儿受体γ（RORϒ）调节剂及其在通过RORϒ介导的疾病治疗中的应用，由本发明提供。

  公开号：

  WO2012028100A1
• 作为产物：
  描述：

  乙酸苯酯 在 氯磺酸 作用下， 反应 5.0h， 生成 [4-(氯磺酰基)苯基]乙酸
  参考文献：
  名称：

  [EN] CYCLOPROPYL DERIVATIVES AS ROR-GAMMA MODULATORS
  [FR] DÉRIVÉS DE CYCLOPROPYLE EN TANT QUE MODULATEURS DE ROR-GAMMA

  摘要：

  本发明提供了调节RORγ的化合物，以及它们用于治疗由RORγ介导的疾病或症状。此外，本发明涉及制备这些化合物的过程，它们的互变异构体形式，参与合成的新中间体，它们的药用盐，使用这些化合物的方法以及含有它们的药物组合物（公式I）。

  公开号：

  WO2018011746A1

文献信息

• [EN] HEPATITIS B VIRAL ASSEMBLY EFFECTORS<br/>[FR] EFFECTEURS D'ASSEMBLAGE DE VIRUS DE L'HÉPATITE B
  申请人：UNIV INDIANA RES & TECH CORP

  公开号：WO2016168619A1

  公开（公告）日：2016-10-20

  Novel assembly effector compounds having a therapeutic effect against hepatitis B viral (HBV) infection are disclosed. Assembly effector molecules described herein can lead to defective viral assembly and also may affect other viral activities associated with chronic HBV infection. Also disclosed is a process to synthesize disclosed compounds, method of treatment of HBV by administration of disclosed compounds, and use of these compounds in the manufacture of medicaments against HBV.

  揭示了一种对乙型肝炎病毒（HBV）感染具有治疗效果的新型组装效应子化合物。本文描述的组装效应子分子可以导致病毒组装缺陷，也可能影响与慢性HBV感染相关的其他病毒活动。还公开了一种合成所述化合物的方法，通过给予所述化合物治疗HBV的方法，以及利用这些化合物制造针对HBV的药物的用途。
• Synthesis of a Potent Pan-Serotype Dengue Virus Inhibitor Having a Tetrahydrothienopyridine Core
  作者：Kevin Hung、Fumiaki Yokokawa、Yugang Liu、Oliver Simon、Lei Zhang、Peichao Lu、Bryan K. S. Yeung、Christopher Sarko

  DOI：10.1055/a-1323-4036

  日期：2022.3

  A synthesis of the first-in-class pan-serotype dengue virus inhibitor NITD-688 (2) is presented. The Gewald reaction of the oxopiperidine 11 and malononitrile with sulfur and L-proline as a catalyst yielded the 2-amino-3-cyanothiophene core 12, which was coupled with the carboxylic acid moiety 13 using T3P, followed by reductive alkylation with cyclohexanecarboxaldehyde (16) to afford NITD-688 (2)

  介绍了一流的泛血清型登革病毒抑制剂 NITD-688 (2) 的合成。氧代哌啶 11 和丙二腈与硫和 L-脯氨酸作为催化剂的 Gewald 反应产生 2-氨基-3-氰基噻吩核 12，使用 T3P 将其与羧酸部分 13 偶联，然后用环己烷甲醛 (16 ) 得到 NITD-688 (2)。还介绍了我们研究的初步结果，以解决 2-amino-3-cyanothiophene 核心的 Gewald 合成中的区域选择性。
• Quinolines useful in treating cardiovascular disease
  申请人：Collini D. Michael

  公开号：US20050131014A1

  公开（公告）日：2005-06-16

  This invention provides compounds of formula I that are useful in the treatment or inhibition of LXR mediated diseases.

  本发明提供了式I化合物的用途，它们在治疗或抑制LXR介导的疾病中是有用的。
• Organic thiol metal-free stabilizers and plasticizers for halogen-containing polymers
  申请人：Starnes Herbert William

  公开号：US20050049307A1

  公开（公告）日：2005-03-03

  Organic thiol compounds based on pentaerythritol and dipentaerythritol are described herein. More specifically, the compounds of the present invention are mixed esters of pentaerythritol and dipentaerythritol having at least one sulfhydryl group and preferably a plurality of sulfhydryl groups as well as at least one non-thiol-containing group. The organic thiol compounds are utilized to plasticize and/or heat stabilize halogen-containing polymer compositions especially poly(vinyl chloride) compositions. The compositions are substantially free or free of metal-based stabilizers, Lewis acids and terpenes. The compounds of the present invention are ideally utilized in polymers normally susceptible to deterioration and color change which can occur during processing of the polymer or exposure of the polymer to certain environments and surprisingly also serve as excellent plasticizers.

  本文描述了基于对羟基甲苯和二对羟基甲苯的有机硫醇化合物。更具体地说，本发明的化合物是对羟基甲苯和二对羟基甲苯的混合酯，具有至少一个巯基和最好是多个巯基，以及至少一个非巯基含有基团。这些有机硫醇化合物被用于增塑和/或热稳定含卤素聚合物组合物，特别是聚氯乙烯组合物。这些组合物基本上不含或不含金属基稳定剂、路易斯酸和萜类物质。本发明的化合物在通常容易恶化和变色的聚合物中得到理想应用，这种恶化和变色可能发生在聚合物加工过程中或聚合物暴露于某些环境中，并且令人惊讶地还可作为优秀的增塑剂。
• Identification of human T2R receptors that respond to bitter compounds that elicit the bitter taste in compositions, and the use thereof in assays to identify compounds that inhibit (block) bitter taste in compositions and use thereof
  申请人：SENOMYX, INC.

  公开号：US09247759B2

  公开（公告）日：2016-02-02

  The present invention relates to the discovery that specific human taste receptors in the T2R taste receptor family respond to particular bitter compounds present in, e.g., coffee. Also, the invention relates to the discovery of specific compounds and compositions containing that function as bitter taste blockers and the use thereof as bitter taste blockers or flavor modulators in, e.g., coffee and coffee flavored foods, beverages and medicaments. Also, the present invention relates to the discovery of a compound that antagonizes numerous different human T2Rs and the use thereof in assays and as a bitter taste blocker in compositions for ingestion by humans and animals.

  本发明涉及发现，T2R味觉受体家族中的特定人类味觉受体对存在于咖啡等物质中的特定苦味化合物产生反应。此外，本发明涉及发现特定化合物和含有该化合物的组合物，其作为苦味阻断剂的功能，以及将其用作苦味阻断剂或调味剂，例如在咖啡和咖啡味食品、饮料和药品中。此外，本发明涉及发现一种对多种不同人类T2R产生拮抗作用的化合物，以及将其用于检测中和作为人类和动物摄入的组合物中的苦味阻断剂。