4-羟基苯磺酰氯 | 4025-67-6

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物 - 羧酸酰卤化物
• 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-羟基苯磺酰氯
• 中文别名: 1-羟基苯磺酰氯
• 英文名称: 4-hydroxybenzene-1-sulfonyl chloride
• 英文别名: 4-hydroxybenzenesulfonyl chloride；4-hydroxyphenyl-1-sulfonyl chloride；p-hydroxybenzenesulfonyl chloride
• CAS: 4025-67-6
• 化学式: C₆H₅ClO₃S
• 分子量: 192.623
• InChiKey: XKQZGGLHJYTXJA-UHFFFAOYSA-N

物化性质

• 熔点：
  90-92℃
• 沸点：
  324.9±25.0 °C(Predicted)
• 密度：
  1.546
• 溶解度：
  可溶于氯仿（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  62.8
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2908999090
• 包装等级：
  II
• 危险类别：
  8
• 危险性防范说明：
  P260,P280,P303+P361+P353,P301+P330+P331,P304+P340+P310,P305+P351+P338+P310
• 危险品运输编号：
  3261
• 危险性描述：
  H314,H290
• 储存条件：
  |-20°C，惰性气体|

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Hydroxybenzenesulfonyl chloride
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-Hydroxybenzenesulfonyl chloride
CAS number: 4025-67-6

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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: C6H5ClO3S
Molecular weight: 192.6

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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, 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-羟基苯磺酰氯 在 双氧水 、 三乙胺 、 4-甲苯硫酚 作用下， 以 二氯甲烷 、 重水 为溶剂， 反应 2.25h， 生成 4-羟基苯磺酸
  参考文献：
  名称：

  Sulfinic acids and related compounds. 24. Monothioquinone S,S-dioxides and their relation to convergent syntheses involving hydroxyarenesulfonyl chlorides

  摘要：

  DOI：

  10.1021/jo00295a062
• 作为产物：
  描述：

  4-羟基苯磺酸 在 氯化亚砜 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 反应 1.5h， 生成 4-羟基苯磺酰氯
  参考文献：
  名称：

  [EN] COMPOUNDS AS CRTH2 ANTAGONIST AND USES THEREOF
  [FR] COMPOSÉS EN TANT QU'ANTAGONISTES DE CRTH2 ET UTILISATIONS DE CEUX-CI

  摘要：

  提供可用作CRTH2受体拮抗剂的化合物的化学式（I）。化合物的化学式（I）可用于治疗和预防哮喘、过敏性鼻炎和特应性皮炎，以及其他由CRTH2受体介导的前列腺素D2（PGD2）引起的疾病。

  公开号：

  WO2016037591A1
• 作为试剂：
  描述：

  D-来苏糖 、 2,2-二甲氧基丙烷 、 苯甲醇 在 4-羟基苯磺酰氯 作用下， 以 丙酮 为溶剂， 反应 94.0h， 生成 benzyl 2,3-O-isopropylidene-α-D-lyxopyranoside
  参考文献：
  名称：

  基于氨基糖的半乳糖苷模拟物作为半乳糖脑苷脂酶的抑制剂：SAR研究和与其他溶酶体半乳糖苷酶的比较

  摘要：

  设计，合成并评估了基于亚氨基糖的半乳糖苷模拟物的几个家族，作为半乳糖脑苷脂酶（GALC）抑制剂进行了评估。还测试了它们作为溶酶体β-和α-半乳糖苷酶的抑制剂，以发现用于治疗溶酶体贮积病Krabbe病的新的强效和选择性药理分子伴侣。1 C烷基亚氨基L阿拉伯糖醇对三种酶完全无活性，而1 C烷基亚氨基D半乳糖醇仅对α-半乳糖苷酶A具有活性。最后，1 N亚氨基糖提供了最好的结果，因为人们发现4-表-异黄酮胺是溶酶体β-半乳糖苷酶和GALC的良好抑制剂。需要进一步详述该结构以实现这两个半乳糖苷酶之间的选择性。

  DOI：

  10.1002/cmdc.201402411

文献信息

• Acetylenic &agr;-amino acid-based sulfonamide hydroxamic acid tace inhibitors
  申请人：American Cyanamid Company

  公开号：US06225311B1

  公开（公告）日：2001-05-01

  Compounds of the formula: are useful in treating disease conditions mediated by TNF-&agr;, such as rheumatoid arthritis, osteoarthritis, sepsis, AIDS, ulcerative colitis, multiple sclerosis, Crohn's disease and degenerative cartilage loss.

  该式化合物在治疗由TNF-α介导的疾病条件中很有用，如类风湿性关节炎、骨关节炎、败血症、艾滋病、溃疡性结肠炎、多发性硬化症、克罗恩病和软骨退行性损失。
• [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。
• 一种GPR120激动剂及其制备方法与应用
  申请人：山东大学

  公开号：CN112876388B

  公开（公告）日：2023-03-31

  本公开涉及磺酰胺类化合物技术领域，具体提供一种GPR120激动剂及其制备方法与应用。其为由式(1)表示的化合物，其药学可接受的盐、立体异构体、同位素标记物、溶剂化物、多晶体或前药，其中，R为3，5‑甲氧基，2‑氟‑6‑三氟甲氧基，4‑溴氧基，4‑三氟甲氧基，萘环，氢，4‑氯，4‑氟，4‑溴‑，4‑甲基，4‑三氟甲氧基，4‑氨基‑3‑氟中的一种；R2为2，4，6‑三甲基，3，5‑二氯，3，4‑甲氧基，3，4，5‑甲氧基，4‑三氟甲氧基，4‑苯氧基，4‑氟，4‑甲氧基中的一种。解决现有技术中已报道的GPR120小分子激动剂很少用于临床研究，且部分GPR120小分子激动剂存在毒性强，选择性差，且缺少磺胺类小分子GPR120激动剂等问题。
• BENZENESULFONAMIDE COMPOUNDS, METHOD FOR SYNTHESIZING SAME, AND USE THEREOF IN MEDICINE AND COSMETICS
  申请人：GALDERMA RESEARCH & DEVELOPMENT

  公开号：US20170247353A1

  公开（公告）日：2017-08-31

  Compounds having formula (I) are described. Also described, are methods of using these compounds to treat diseases, conditions, and disorders.

  具有化学式（I）的化合物已被描述。 还描述了使用这些化合物治疗疾病、症状和障碍的方法。
• Discovery and process development of a novel TACE inhibitor for the topical treatment of psoriasis
  作者：Jean-Guy Boiteau、Gilles Ouvry、Jean-Marie Arlabosse、Stéphanie Astri、Audrey Beillard、Yushma Bhurruth-Alcor、Laetitia Bonnary、Claire Bouix-Peter、Karine Bouquet、Marilyne Bourotte、Isabelle Cardinaud、Catherine Comino、Benoît Deprez、Denis Duvert、Angélique Féret、Feriel Hacini-Rachinel、Craig S. Harris、Anne-Pascale Luzy、Arnaud Mathieu、Corinne Millois、Nicolas Orsini、Jonathan Pascau、Artur Pinto、David Piwnica、Gaëlle Polge、Arnaud Reitz、Kevin Reversé、Nicolas Rodeville、Patricia Rossio、Delphine Spiesse、Samuel Tabet、Nathalie Taquet、Loïc Tomas、Emmanuel Vial、Laurent F. Hennequin

  DOI：10.1016/j.bmc.2017.07.054

  日期：2018.2

  in-house research programs. In this article, we present the discovery of clinical candidate 26a. Starting from hits plagued with poor solubility or genotoxicity, 26a was identified through thorough multiparameter optimisation. Showing robust in vivo activity in an oxazolone-mediated inflammation model, the compound was selected for development. Following a polymorph screen, the hydrochloride salt was

  靶向TNFα途径是治疗牛皮癣的有效方法。在这一途径中，TACE成为可药物治疗的目标，并且一直是内部研究计划的重点。在本文中，我们介绍了临床候选药物26a的发现。从溶解度或基因毒性差的命中开始，通过彻底的多参数优化确定了26a。在恶唑酮介导的炎症模型中显示出强大的体内活性，因此选择了该化合物进行开发。经过多晶型物筛选后，选择盐酸盐，并有效地进行了合成，以API的总收率达到47％。