5-氯-3-甲基苯并(B)噻吩-2-磺酰氯 | 166964-33-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 中文名称: 5-氯-3-甲基苯并(B)噻吩-2-磺酰氯
• 中文别名: 五氯-3-甲基苯并[B]噻吩-2-磺酰氯；5-氯-3-甲基苯并噻吩-2-磺酰氯
• 英文名称: 5-chloro-3-methylbenzo[b]thiophene-2-sulfonyl chloride
• 英文别名: 5-chloro-3-methyl-benzo[b]thiophene-2-sulphonyl chloride；5-chloro-3-methyl-1-benzothiophene-2-sulfonyl chloride
• CAS: 166964-33-6
• 化学式: C₉H₆Cl₂O₂S₂
• mdl: MFCD00173797
• 分子量: 281.183
• InChiKey: JLTUANWNGKWRQO-UHFFFAOYSA-N

物化性质

• 熔点：
  153 °C
• 沸点：
  414.0±45.0 °C(Predicted)
• 密度：
  1.580±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  70.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  MOISTURE SENSITIVE, CORROSIVE
• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R34
• 海关编码：
  2934999090
• 危险品运输编号：
  3261

SDS

Name:	5-Chloro-3-methylbenzo[b]thiophene-2-sulfonyl chloride 97% Material Safety Data Sheet
Synonym:
CAS:	166964-33-6

Section 1 - Chemical Product MSDS Name:5-Chloro-3-methylbenzo[b]thiophene-2-sulfonyl chloride 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
166964-33-6	5-Chloro-3-methylbenzo[b]thiophene-2-s	97%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area. Store under nitrogen.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 166964-33-6: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 147 - 148 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H6Cl2O2S2
Molecular Weight: 281

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents, bases, reducing agents, amines.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 166964-33-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Chloro-3-methylbenzo[b]thiophene-2-sulfonyl chloride - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 166964-33-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 166964-33-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 166964-33-6 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-氯-3-甲基苯并(B)噻吩-2-磺酰氯 在 氨 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 以99.9%的产率得到5-chloro-3-methyl-benzo[b]thiophene-2-sulfonic acid amide
  参考文献：
  名称：

  取代的磺酰基-N-羟基胍衍生物作为潜在的抗肿瘤剂的合成及细胞毒性评估。

  摘要：

  以铅化合物LY-181984为基础，设计合成了一系列磺酰基-N-羟基胍衍生物，作为潜在的抗癌药进行细胞毒性评价。用羟基胍代替前导化合物的脲基部分提供了稳定的细胞毒剂。磺酰基-N-羟基胍衍生物的构象，例如N-（4-氯苯基）-N'-[（苯并[2,1,3]噻二唑-4-基）磺酰基] -N“-羟基胍（4g），使用HMBC NMR，理论计算和X射线晶体学研究表明，这两个芳环堆叠在一起，并评估了这些衍生物对5种人类肿瘤细胞系的体外细胞毒性，包括HepG2，TSGH 8302，COLO 205，KB和MOLT -4。衍生化合物对人肿瘤细胞系的细胞毒活性等于或大于先导化合物。N-（4-氯苯基）-N'-[[3,5-二氯-4-（4-硝基苯氧基）苯基]磺酰基]-N“-羟基胍（4n）和N-（4-氯苯基）-N'- [[3，5-二氯-4-（2-氯-4-硝基苯氧基）苯基]磺酰基] -N”-羟基胍（4o）对实体瘤细胞系表现

  DOI：

  10.1021/jm9607818
• 作为产物：
  描述：

  (4-氯苯基硫)丙-2-酮 在 硫酸 、 乙酸酐 、 三氯氧磷 作用下， 以 乙酸乙酯 、 氯苯 为溶剂， 反应 35.0h， 生成 5-氯-3-甲基苯并(B)噻吩-2-磺酰氯
  参考文献：
  名称：

  신규한 헤테로고리 화합물

  摘要：

  该发明涉及新型的杂环化合物或其药学上可接受的盐和溶剂化合物，含有其作为有效成分的药学组合物或化妆品组合物对于治疗或预防皮肤疾病非常有用。

  公开号：

  KR101560536B1
• 作为试剂：
  描述：

  5-氯-3-甲基苯并(B)噻吩-2-磺酰氯 、 4-(5-氨基-2-甲氧基苯基)哌嗪-1-羧酸叔丁酯 在 5-氯-3-甲基苯并(B)噻吩-2-磺酰氯 作用下， 以97的产率得到tert-butyl 4-(5-{[(5-chloro-3-methyl-1-benzothien-2-yl)sulfonyl]amino}-2-methoxyphenyl)piperazine-1-carboxylate
  参考文献：
  名称：

  J. Med. Chem. 1999, 42, 202-205

  摘要：

  DOI：

文献信息

• N-substituted benzothiophenesulfonamide derivatives
  申请人：TOA EIYO Ltd.

  公开号：US20030229126A1

  公开（公告）日：2003-12-11

  The present invention relates to an N-substituted benzothiophenesulfonamide derivative or a pharmaceutically acceptable salt thereof and applications thereof. Furthermore, it provides an agent for preventing or treating cardiac or circulatory disease and so on caused by abnormal increase of production of angiotensin II or endothelin I based on chymase activity, or by activation of mast cell, and an agent for preventing adhesion after surgery, wherein the agent has a selective inhibitory action on chymase.

  本发明涉及一种N-取代苯并噻吩磺酰胺衍生物或其药用可接受盐及其应用。此外，它提供了一种用于预防或治疗由于针对钙蛋白酶活性引起的血管紧张素II或内皮素I的异常增加，或由于肥大细胞的活化引起的心脏或循环疾病等的药剂，以及一种用于手术后预防粘连的药剂，其中该药剂对钙蛋白酶具有选择性抑制作用。
• Biphenylsulfonamides and derivatives thereof that modulate the activity of endothelin
  申请人：——

  公开号：US20020095041A1

  公开（公告）日：2002-07-18

  Biphenylsulfonamides and methods for modulating or altering the activity of the endothelin family of peptides are provided. In particular, bicyclic or tricyclic carbon or heterocyclic ring biphenylsulfonamides and methods using these sulfonamides for inhibiting the binding of an endothelin peptide to an endothelin receptor by contacting the receptor with the sulfonamide are provided. Methods for treating endothelin-mediated disorders by administering effective amounts of one or more of these sulfonamides or prodrugs thereof that inhibit or increase the activity of endothelin are also provided.

  提供了二苯基磺胺类化合物和调节或改变内皮素家族肽活性的方法。具体包括使用双环或三环碳或杂环环二苯基磺胺类化合物的方法，通过将该磺胺类化合物与内皮素受体接触来抑制内皮素肽与内皮素受体的结合。还提供了通过给予有效剂量的这些磺胺类化合物或其前药来治疗内皮素介导的疾病的方法，这些化合物能够抑制或增加内皮素的活性。
• 신규한 화합물 또는 이의 약학적으로 허용가능한 염, 및 이를 유효성분으로 함유하는 인플루엔자 바이러스 감염으로 인한 질환의 예방 또는 치료용 약학적 조성물
  申请人：KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY 한국화학연구원(319980077651)

  公开号：KR20150134301A

  公开（公告）日：2015-12-01

  본 발명은 신규한 화합물 또는 이의 약학적으로 허용가능한 염, 및 이를 유효성분으로 함유하는 인플루엔자 바이러스 감염으로 인한 질환의 예방 또는 치료용 약학적 조성물에 관한 것이다. 본 발명에 따른 화학식 1로 표시되는 신규한 화합물은 인플루엔자 바이러스에 대한 항바이러스 활성이 현저히 우수할 뿐만 아니라, 인간 세포에 대한 세포독성이 없어 인체에 부작용이 적으므로, 이를 유효성분으로 함유하는 약학적 조성물은 인플루엔자 바이러스 감염에 의해 발병되는 독감, 감기, 인후염, 기관지염, 폐렴, 조류독감, 돼지독감, 염소독감 등의 예방 또는 치료용 유용하게 사용될 수 있다.

  本发明涉及新型化合物或其药学上可接受的盐，以及含有该有效成分的用于预防或治疗由流感病毒感染引起的疾病的药学组合物。根据本发明的化学式1所示的新型化合物不仅对流感病毒具有显著优越的抗病毒活性，而且对人类细胞无细胞毒性，对人体副作用小，因此含有该有效成分的药学组合物可有效用于预防或治疗由流感病毒感染引起的流感、感冒、喉炎、支气管炎、肺炎、禽流感、猪流感、盐酸流感等疾病。
• Copper-Catalyzed Vicinal Chloro-thiolation of Alkynes with Sulfonyl Chlorides
  作者：Shuaishuai Liang、Lvqi Jiang、Wen-bin Yi、Jingjing Wei

  DOI：10.1021/acs.orglett.8b02929

  日期：2018.11.16

  A copper-catalyzed vicinal chloro-thiolation of alkynes with inexpensive and diversified sulfonyl chlorides RSO2Cl (R = aryl, alkyl) has been developed. This practical and scalable reaction could be used for the construction of a number of unexplored bioactive chlorothiolated alkenes. Internal alkynes could also undergo the chloro-thiolation to provide tetrasubstituted alkynes. Preliminary mechanistic

  已开发出具有廉价且多样化的磺酰氯RSO 2 Cl（R =芳基，烷基）的炔烃的铜催化邻位氯硫醇化反应。该实用且可扩展的反应可用于构建许多未开发的生物活性氯硫代烯烃。内部炔烃也可以进行氯硫醇化反应以提供四取代的炔烃。初步的机械研究表明，通过铜介导的S-Cl键均质溶解，一个以硫为中心的自由基中间体可能发生的自由基过程。
• Sulfonamide derivatives, their production and use
  申请人：Takeda Chemical Industries, Ltd.

  公开号：US06359134B1

  公开（公告）日：2002-03-19

  The present invention provides compounds which specifically inhibit FXa, which are effective when orally administered and which are useful as a safe medicine for the prevention or treatment of diseases caused by thrombus or infarction. Compounds of this invention are piperazinones of the formula: wherein R1 is an optionally substituted hydrocarbon group or an optionally substituted heterocyclic group; the ring A is an optionally substituted divalent nitrogen-containing heterocyclic group, in addition to being substituted by the group of the formula: and the group of the formula: Y is an optionally substituted divalent hydrocarbon group or an optionally substituted divalent heterocyclic group; X is a direct bond or an optionally substituted alkylene chain; Z is (1) an amino group substituted with an optionally substituted hydrocarbon group, (2) an optionally substituted imino group or (3) an optionally substituted nitrogen-containing heterocyclic group; provided that when X is a direct bond and Z is an optionally substituted 6-membered nitrogen-containing aromatic heterocyclic group, Y is an optionally substituted divalent hydrocarbon group or an optionally substituted divalent unsaturated heterocyclic group; or a salt thereof.

  本发明提供了一种化合物，该化合物特异性地抑制FXa，口服给药有效，并且用作预防或治疗由血栓或梗死引起的疾病的药物是安全的。本发明的化合物是哌嗪酮的公式： 其中R1是可选地取代的烃基或可选地取代的杂环基；环A是除了被公式：的基团取代的之外的可选地取代的二价含氮杂环基： 和公式的基团： Y是可选地取代的二价烃基或可选地取代的二价杂环基；X是直接键或可选地取代的亚烷基链；Z是（1）与可选地取代的烃基取代的氨基，（2）可选地取代的亚氨基或（3）可选地取代的含氮杂环基；当X是直接键并且Z是可选地取代的6-成员含氮芳香杂环基时，Y是可选地取代的二价烃基或可选地取代的二价不饱和杂环基；或其盐。