2,3,5-三氟苯磺酰氯 | 914636-99-0

• 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: 2,3,5-三氟苯磺酰氯
• 中文别名: 2,3,5-三氟苯磺酰氯,JRD
• 英文名称: 2,3,5-trifluorobenzenesulfonyl chloride
• 英文别名: 2,3,5-Trifluorobenzenesulphonyl chloride
• CAS: 914636-99-0
• 化学式: C₆H₂ClF₃O₂S
• 分子量: 230.595
• InChiKey: UOBDGEAGDFWWOQ-UHFFFAOYSA-N

物化性质

• 熔点：
  40-49℃
• 沸点：
  223.9±35.0 °C(Predicted)
• 密度：
  1.662±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  13
• 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：
  42.5
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  8
• 包装等级：
  II
• 危险类别：
  8
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险品运输编号：
  3265
• 危险性描述：
  H314

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2,3,5-Trifluorobenzenesulphonyl chloride
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H314: Causes severe skin burns and eye damage
H318: Causes serious eye damage
P280: Wear protective gloves/protective clothing/eye protection/face protection
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P309: IF exposed or you feel unwell:
P310: Immediately call a POISON CENTER or doctor/physician

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Section 3. Composition/information on ingredients.
Ingredient name: 2,3,5-Trifluorobenzenesulphonyl chloride
CAS number: 914636-99-0

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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
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C6H2ClF3O2S
Molecular weight: 230.6

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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
UN Number: UN3261 Class: 8 Packing group: II
Proper shipping name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S. (2,3,5-Trifluorobenzenesulphonyl chloride)

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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：

  benzyl 2-(benzyloxy)-4-(N-(4-cyclohexylbenzyl)-2-(methylamino)acetamido)benzoate 、 2,3,5-三氟苯磺酰氯 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  基于羧酸的小分子STAT3抑制剂的接头变异与结构-活性关系分析

  摘要：

  研究了已报道的苯甲酸（SH4-54），水杨酸（BP-1-102）和苯并异羟肟酸（SH5-07）的STAT3抑制剂的分子决定因素，以设计优化的类似物。所有三个导联均基于N-甲基甘氨酰胺支架，其两个胺基缩合成三个不同的官能团。甘氨酰胺支架的三个功能和CH 2基团分别进行了修饰。五氟苯或环己基苯的取代，或用杂环成分（含氮和氧元素）取代芳族羧酸或异羟肟酸基序的苯环，均会降低效能。值得注意的是，Ala-linker类似物1a和2v，以及在手性中心均具有（R）构型的基于Pro的衍生物5d在体外具有更高的抑制活性和针对STAT3 DNA结合活性的选择性，IC 50为3.0±0.9、1.80±0.94和2.4分别为±0.2μM。化合物1a，2v，5d和其他类似物在人乳腺癌和黑色素瘤细胞系中抑制STAT3组成型STAT3的磷酸化和激活，并在体外阻断肿瘤细胞的活力，生长，集落形成和迁移。基于专业的模拟，5h具

  DOI：

  10.1021/acsmedchemlett.7b00544

文献信息

• Synthesis and antitumor activity of bis(arylsulfonyl)dihydroimidazolinone derivatives
  作者：Satapanawat Sittihan、Watthanachai Jumpathong、Pattarawut Sopha、Somsak Ruchirawat

  DOI：10.1016/j.bmcl.2019.126776

  日期：2020.1

  A series of novel bis(arylsulfonyl)dihydroimidazolinones with different aryl substitution patterns were readily synthesized and evaluated for their antitumor activities. Some of the newly synthesized compounds exhibited cytotoxicity at micromolar range against multiple cancer cell lines, including A549, HepG2, HuCCA-1, and MOLT-3. The most potent analogue contained pentafluorobenzenesulfonyl groups

  易于合成具有不同芳基取代方式的一系列新颖的双（芳基磺酰基）二氢咪唑啉酮，并评估其抗肿瘤活性。一些新合成的化合物在微摩尔范围内对多种癌细胞系具有细胞毒性，包括A549，HepG2，HuCCA-1和MOLT-3。最有效的类似物含有五氟苯磺酰基，可以用化学方法精制该五氟苯磺酰基作为潜在的药效基团。
• [EN] 2-ARYLSULFONAMIDO-N-ARYLACETAMIDE DERIVATIZED STAT3 INHIBITORS<br/>[FR] INHIBITEURS DE STAT3 DÉRIVÉS DE 2-ARYLSULFONAMIDO-N-ARYLACÉTAMIDE
  申请人：UNIV HAWAII

  公开号：WO2018136935A1

  公开（公告）日：2018-07-26

  The present disclosure provides pharmaceutical compositions comprising 2-arylsulfonamido-N-arylacetamide derivatized Stat3 inhibitors and certain pharmaceutically acceptable salts thereof, and methods of their use.

  本公开提供了含有2-芳基磺酰胺基-N-芳基乙酰胺衍生的Stat3抑制剂及其某些药用盐的制药组合物，以及它们的使用方法。
• FLUORINE ATOM-CONTAINING COMPOUND AND USE THEREOF
  申请人：NISSAN CHEMICAL INDUSTRIES, LTD.

  公开号：US20190031600A1

  公开（公告）日：2019-01-31

  Provided is a fluorine atom-containing compound represented by formula (1) below (In the formula, Z represents a predetermined divalent group, each Ar independently represents a predetermined aromatic ring-containing group, and each Ar F independently represents a predetermined fluorine atom-containing aryl group).

  提供的是下面公式（1）所代表的含氟原子的化合物（在公式中，Z代表预定的二价基团，每个Ar独立代表预定的含芳香环的基团，每个ArF独立代表预定的含氟原子的芳基基团）。
• Development of BRD4 inhibitors as anti-inflammatory agents and antidotes for arsenicals
  作者：Marina Fosso Yatchang、Bini Mathew、Ritesh K. Srivastava、Jasim Khan、Suhail Muzaffar、Sixue Zhang、Mousheng Wu、Ling Zhai、Pedro Ruiz、Anupam Agarwal、James R. Bostwick、Mark J. Suto、Mohammad Athar、Corinne E. Augelli-Szafran

  DOI：10.1016/j.bmcl.2022.128696

  日期：2022.5

  importance. Bromodomain 4 (BRD4), a member of the bromodomain and extra terminal domain (BET) family, plays crucial role in regulating transcription of inflammatory, proliferation and cell cycle genes. In this context, the development of potent small molecule inhibitors of BRD4 could serve as potential antidotes for arsenicals. Herein, we describe the synthesis and biological evaluation of a series

  砷化物属于称为发泡剂的一类化学战剂，具有高反应性、毒性并会引起强烈的炎症反应。皮肤接触砷化物会导致广泛的全身器官损伤，从皮肤损伤开始，然后出现多器官损伤和死亡。因此，开发能够有效阻止接触这些药物后造成的伤害的合适解毒剂非常重要。溴结构域 4 (BRD4) 是溴结构域和额外末端结构域 (BET) 家族的成员，在调节炎症、增殖和细胞周期基因的转录中起着至关重要的作用。在这种情况下，开发有效的 BRD4 小分子抑制剂可以作为砷化物的潜在解毒剂。在此，我们描述了一系列化合物的合成和生物学评价。
• Fluorine atom-containing compound and use thereof
  申请人：NISSAN CHEMICAL INDUSTRIES, LTD.

  公开号：US10336686B2

  公开（公告）日：2019-07-02

  Provided is a fluorine atom-containing compound represented by formula (1) below (In the formula, Z represents a predetermined divalent group, each Ar independently represents a predetermined aromatic ring-containing group, and each ArF independently represents a predetermined fluorine atom-containing aryl group).

  本发明提供了由下式（1）表示的含氟原子化合物 (式中，Z 代表预定的二价基团，每个 Ar 独立地代表预定的含芳香环基团，每个 ArF 独立地代表预定的含氟原子的芳基）。