3-氯-4-甲基-2-噻吩羰酰氯 | 690632-13-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 中文名称: 3-氯-4-甲基-2-噻吩羰酰氯
• 中文别名: 3-氯-4-甲基-2-硫代苯羰酰氯
• 英文名称: 3-chloro-4-methylthienyl chloride
• 英文别名: 3-Chloro-4-methyl-2-thiophenecarbonyl chloride；3-chloro-4-methylthiophene-2-carbonyl chloride
• CAS: 690632-13-4
• 化学式: C₆H₄Cl₂OS
• 分子量: 195.069
• InChiKey: XORPNWMUXJSVRL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  45.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2934999090

SDS

Name:	3-Chloro-4-methyl-2-thiophenecarbonyl chloride Material Safety Data Sheet
Synonym:	None Known
CAS:	690632-13-4

Section 1 - Chemical Product MSDS Name:3-Chloro-4-methyl-2-thiophenecarbonyl chloride Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
690632-13-4	3-Chloro-4-methyl-2-thiophenecarbonyl	97+	unlisted

Hazard Symbols: C
Risk Phrases: 14 29 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Reacts violently with water. Contact with water liberates toxic gas.
Causes burns.Water-reactive.
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:
Chronic exposure may cause effects similar to those of acute exposure.

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Section 4 - FIRST AID MEASURES
Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid immediately.
Skin:
If water-reactive products are embedded in the skin, no water should be applied. The embedded products should be covered with a light oil. In case of contact, immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid immediately. Wash clothing before reuse.
Ingestion:
If swallowed, do NOT induce vomiting. Get medical aid immediately.
If victim is fully conscious, give a cupful of water. Never give anything by mouth to an unconscious person.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:

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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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Water Reactive. Material will react with water and may release a flammable and/or toxic gas.
Extinguishing Media:
DO NOT USE WATER! Do NOT get water inside containers. Contact professional fire-fighters immediately. Use dry chemical, dry sand, 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:
Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation. Do not expose spill to water. Vacuum or sweep up material and place into a suitable, dry disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Do not allow water to get into the container because of violent reaction. Minimize dust generation and accumulation. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not ingest or inhale.
Use only in a chemical fume hood. Discard contaminated shoes. Keep from contact with moist air and steam.
Storage:
Keep container closed when not in use. Keep away from water. Store under an inert atmosphere.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use explosion-proof ventilation equipment. Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower.
Exposure Limits CAS# 690632-13-4: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: beige
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 72-74 deg C
Freezing/Melting Point: Not available.
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: C6H4Cl2OS
Molecular Weight: 195.07

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Combines vigorously or explosively with water. Low melting point solid. Reacts with water to form hydrogen chloride, a toxic and corrosive gas.
Conditions to Avoid:
Dust generation, exposure to moist air or water.
Incompatibilities with Other Materials:
Oxidizing agents, bases, alcohols, amines, water.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of sulfur, carbon dioxide, chlorine.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 690632-13-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Chloro-4-methyl-2-thiophenecarbonyl chloride - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: Pseudomonas putida:

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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, WATER REACTIVE, N.O.S.
Hazard Class: 8
UN Number: 3096
Packing Group: II
IMO
Shipping Name: CORROSIVE SOLID, WATER REACTIVE, N.O.S.
Hazard Class: 8
UN Number: 3096
Packing Group: II
RID/ADR
Shipping Name: CORROSIVE SOLID, WATER REACTIVE, N.O.S.
Hazard Class: 8
UN Number: 3096
Packing group: II

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 14 Reacts violently with water.
R 29 Contact with water liberates toxic gas.
R 34 Causes burns.
Safety Phrases:
S 6 Keep under nitrogen.
S 22 Do not breathe dust.
S 24 Avoid contact with skin.
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.
WGK (Water Danger/Protection)
CAS# 690632-13-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 690632-13-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 690632-13-4 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：

  3-氯-4-甲基-2-噻吩羰酰氯 、 2-methyl-6-[3-(piperidin-4-ylidene)prop-1-yn-1-yl]pyridine 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 6.0h， 生成 2-(3-{1-[(3-Chloro-4-methylthien-2-yl)carbonyl]piperidin-4-ylidene}prop-1-ynyl)-6-methylpyridine
  参考文献：
  名称：

  NOVEL HETEROCYCLIC DERIVATIVES AS M-GLU5 ANTAGONISTS

  摘要：

  本发明涉及一种新型杂环化合物，其具有选择性亲和力，适用于代谢型受体mGlu5亚型，以及该类化合物的制药组合物及其在治疗下尿路障碍（例如下尿路神经肌肉功能障碍）、偏头痛和胃食管反流病（GERD）方面的用途。

  公开号：

  US20090042841A1
• 作为产物：
  描述：

  3-氯-4-甲基-2-硫代苯羧酸 、 氯化亚砜 在 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成 3-氯-4-甲基-2-噻吩羰酰氯
  参考文献：
  名称：

  设计，合成和评估新型的VEGFR2激酶抑制剂：发现具有慢解离动力学的[1,2,4]三唑并[1,5- a ]吡啶衍生物

  摘要：

  为了发现新型的血管内皮生长因子受体2（VEGFR2）激酶II型抑制剂，我们设计并合成了带有苯胺基团的5,6-稠合杂环化合物。咪唑并[1,2- b ]哒嗪衍生物2与VEGFR2的共晶体结构分析表明，咪唑并[1,2 - b ]哒嗪核心的N 1-氮与Cys919​​的骨架NH基相互作用。为了保留这种必要的相互作用，我们设计了一系列咪唑并[1,2- a ]吡啶，[1,2,4]三唑并[1,5- a ]吡啶，噻唑并[5,4- b]。]吡啶和1,3-苯并噻唑衍生物在相应位置保持环氮作为氢键受体（HBA）。这样设计的所有化合物均显示出对VEGFR2激酶的强抑制活性，[1,2,4]三唑并[1,5- a ]吡啶13d显示出良好的理化性质。此外，13d以缓慢的解离动力学抑制了VEGFR2激酶，并且还抑制了血小板衍生的生长因子受体（PDGFR）激酶。口服13d在裸鼠的DU145和A549异种移植模型中显示出强大的抗肿瘤功效。

  DOI：

  10.1016/j.bmc.2013.04.042

文献信息

• NEUROTRYPSIN INHIBITORS
  申请人：Ahmed Shaheen

  公开号：US20130261130A1

  公开（公告）日：2013-10-03

  The invention relates to acylamino-phthalic acid amides and related compounds of formula (I) wherein A is —CON—R 3 R 4 , —NR 5 COR 6 , —NHR 7 , —OR 8 , —SR 9 , —CH 2 NR 10 R 11 , —(CH2)2-R 12 , —CH═CH—R 12 , —C≡C—R 12 , optionally substituted phenyl, optionally substituted thiophenyl, or optionally substituted 1,2,3-triazol-4-yl, W is hydrogen, hydroxy or carboxymethoxy, Y is carboxy, methoxycarbonyl or 2H-tetrazol-5-yl, and the various substituents R have the meanings indicated in the description. These compounds are useful for the treatment and/or prophylaxis of skeletal muscle atrophy, schizophrenia and Alzheimer's disease, and as cognitive enhancers.

  本发明涉及式（I）的酰胺基苯甲酸和相关化合物，其中A为—CON—R3R4，—NR5COR6，—NHR7，—OR8，—SR9，—CH2NR10R11，—（CH2）2-R12，—CH═CH—R12，—C≡C—R12，可选取代苯基，可选取代噻吩基，或可选取代1，2，3-三唑-4-基；W为氢、羟基或羧甲氧基；Y为羧基、甲氧羰基或2H-四唑-5-基；各取代基R的含义如说明中所示。这些化合物可用于治疗和/或预防骨骼肌萎缩、精神分裂症和阿尔茨海默病，并作为认知增强剂。
• Discovery and Structure−Activity Relationship of 3-Aryl-5-aryl-1,2,4-oxadiazoles as a New Series of Apoptosis Inducers and Potential Anticancer Agents
  作者：Han-Zhong Zhang、Shailaja Kasibhatla、Jared Kuemmerle、William Kemnitzer、Kristin Ollis-Mason、Ling Qiu、Candace Crogan-Grundy、Ben Tseng、John Drewe、Sui Xiong Cai

  DOI：10.1021/jm050292k

  日期：2005.8.1

  We have identified 5-(3-chlorothiophen-2-yl)-3-(4-trifluoromethylphenyl)-1,2,4-oxadiazole (1d) as a novel apoptosis inducer through our caspase- and cell-based high-throughput screening assay. Compound 1d has good activity against several breast and colorectal cancer cell lines but is inactive against several other cancer cell lines. In a flow cytometry assay, treatment of T47D cells with 1d resulted in arrest of cells in the G, phase, followed by induction of apoptosis. SAR studies of 1d showed that the 3-phenyl group can be replaced by a pyridyl group, and a substituted five-member ring in the 5-position is important for activity. 5-(3-Chlorothiophen-2-yl)-3-(5-chloropyridin-2-yl)-1,2,4-oxadiazole (41) has been found to have in vivo activity in a MX-1 tumor model. Using a photoaffinity agent, the molecular target has been identified as TIP47, an IGF II receptor binding protein. Therefore, our cell-based chemical genetics approach for the discovery of apoptosis inducers can identify potential anticancer agents as well as their molecular targets.
• THIADIAZOLE DERIVATIVES FOR THE TREATMENT OF NEURODEGENERATIVE DISEASES
  申请人：GRIFFIOEN Gerard

  公开号：US20090054410A1

  公开（公告）日：2009-02-26

  This invention provides specifically substituted 1,2,4-thiadiazole derivatives for use in the treatment of an α-synucleopathy such as Parkinson's disease, diffuse Lewy body disease, traumatic brain injury, amyotrophic lateral sclerosis, Niemann-Pick disease, Hallervorden-Spatz syndrome, Down syndrome, neuroaxonal dystrophy, multiple system atrophy and Alzheimer's disease. This invention also provides various methods for producing such substituted 1,2,4-thiadiazole derivatives.
• US8541406B2
  申请人：——

  公开号：US8541406B2

  公开（公告）日：2013-09-24
• [EN] NEUROTRYPSIN INHIBITORS<br/>[FR] INHIBITEURS DE LA NEUROTRYPSINE
  申请人：NEUROTUNE AG

  公开号：WO2012059442A2

  公开（公告）日：2012-05-10

  The invention relates to acylamino-phthalic acid amides and related compounds of formula (I) wherein A is -CONR3R4, -NR5COR6, -NHR7, -OR8, -SR9, -CH2NR10R11, -(CH2)2-R12, -CH=CH-R12, -C≡C-R12, optionally substituted phenyl, optionally substituted thiophenyl, or optionally substituted 1,2,3-triazol-4-yl, W is hydrogen, hydroxy or carboxymethoxy, Y is carboxy, methoxycarbonyl or 2H-tetrazol-5-yl, and the various substituents R have the meanings indicated in the description. These compounds are useful for the treatment and/or prophylaxis of skeletal muscle atrophy, schizophrenia and Alzheimer's disease, and as cognitive enhancers.