2-Acetyl-3-methyl-benzothiophen | 18781-31-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: 2-Acetyl-3-methyl-benzothiophen
• 英文别名: 2-acetyl-3-methyl-benzothiophene；2-Acetyl-3-methylbenzo[b]thiophene；1-(3-methyl-1-benzothiophen-2-yl)ethanone
• CAS: 18781-31-2
• 化学式: C₁₁H₁₀OS
• mdl: MFCD00052499
• 分子量: 190.266
• InChiKey: HBTQKSGOEOVCBN-UHFFFAOYSA-N

物化性质

• 熔点：
  79-80°C
• 沸点：
  129-131°C 0,5mm
• 密度：
  1.182±0.06 g/cm3(Predicted)
• 闪点：
  129-131°C/0.5mm
• 稳定性/保质期：
  常温常压下稳定，应避免接触氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.181
• 拓扑面积：
  45.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090
• 安全说明：
  S26,S36/37/39
• 储存条件：
  常温下应密闭避光保存，并保持通风和干燥。

SDS

Name:	1-(3-Methylbenzo[b]thiophen-2-yl)ethan-1-one 95+% Material Safety Data Sheet
Synonym:	2-Acetyl-3-methylbenzo[b]thiophen
CAS:	18781-31-2

Section 1 - Chemical Product MSDS Name:1-(3-Methylbenzo[b]thiophen-2-yl)ethan-1-one 95+% Material Safety Data Sheet
Synonym:2-Acetyl-3-methylbenzo[b]thiophen

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
18781-31-2	1-(3-Methylbenzo[b]thiophen-2-yl)ethan	95+%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
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 water spray, dry chemical, carbon dioxide, or chemical foam.

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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:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 18781-31-2: 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: 79 - 82 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: C11H10OS
Molecular Weight: 190

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of sulfur, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 18781-31-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(3-Methylbenzo[b]thiophen-2-yl)ethan-1-one - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 18781-31-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 18781-31-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 18781-31-2 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：

  2-Acetyl-3-methyl-benzothiophen 在 吗啉 、 sulfur 作用下， 生成 3-甲基苯并[B]噻吩-2-乙酸
  参考文献：
  名称：

  Reactions of 3-Thianaphthenylmethylmagnesium Chloride

  摘要：

  DOI：

  10.1021/ja01129a011
• 作为产物：
  描述：

  2-氯-3-甲基苯并(b)噻吩 在 amalgamated magnesium 、 乙醚 、 boron fluoride ether 作用下， 生成 2-Acetyl-3-methyl-benzothiophen
  参考文献：
  名称：

  Reactions of 3-Thianaphthenylmethylmagnesium Chloride

  摘要：

  DOI：

  10.1021/ja01129a011

文献信息

• [EN] COMPOUNDS, COMPOSITIONS, AND METHODS FOR MODULATING CFTR<br/>[FR] COMPOSÉS, COMPOSITIONS ET MÉTHODES PERMETTANT DE MODULER LE CFTR
  申请人：PROTEOSTASIS THERAPEUTICS INC

  公开号：WO2017062581A1

  公开（公告）日：2017-04-13

  The present disclosure is directed to disclosed compounds that modulate, e.g., address underlying defects in cellular processing of CFTR activity.

  本公开涉及揭示的化合物，可以调节，例如，解决CFTR活性细胞处理中的潜在缺陷。
• 7-(substituted)piperaziny
  申请人：American Cyanamid Company

  公开号：US04940710A1

  公开（公告）日：1990-07-10

  7-(substituted)piperazinyl-1-ethyl-6-fluoro-4-oxo-3-quinolinecarboxylic acids, the pharmacologically acceptable salts thereof, compositions containing them, processes and intermediates for producing them, and methods of using them to treat bacterial infections in warm-blooded animals.

  7-(取代)哌嗪基-1-乙基-6-氟-4-氧代-3-喹啉羧酸，其药理上可接受的盐，含有它们的组合物，生产它们的过程和中间体，以及使用它们治疗温血动物细菌感染的方法。
• Synthesis of Aryl Ketones by Palladium(II)-Catalyzed Decarboxylative Addition of Benzoic Acids to Nitriles
  作者：Jonas Lindh、Per J. R. Sjöberg、Mats Larhed

  DOI：10.1002/anie.201003009

  日期：2010.10.11

  An efficient, sustainable method for the preparation of aryl ketones from ortho‐substituted benzoic acids proceeds through their decarboxylation to generate an aryl–palladium species, followed by addition to a nitrile and hydrolysis of the intermediate ketimine.

  一种由邻位取代的苯甲酸制备芳基酮的有效，可持续的方法，是通过它们的脱羧反应生成芳基-钯物质，然后加成腈并水解中间酮亚胺。
• Synthesis of Thia-Analogues of Calothrixin B Involving FeCl3-Mediated Domino Reaction
  作者：Arasambattu Mohanakrishnan、Bose Ramalingam、Nachiappan Moorthy、Elangovan Vellaichamy

  DOI：10.1055/s-0036-1588072

  日期：——

  The total synthesis of thiacalothrixins, an isostere of the biologically important carbazoloquinone alkaloid calothrixin B, was achieved from ethyl benzo[b]thiophene-2-carboxylate. Alternatively, the multi-step synthesis of thiaisocalothrixins could be achieved from 3-methylbenzo[b]thiophene. A preliminary in vitro cytotoxicity evaluation of the synthesized thia analogues of calothrixins displayed

  thiacalothrixins 是生物学上重要的咔唑并醌生物碱 calothrixin B 的等排体，它的全合成是从苯并 [b] 噻吩-2-羧酸乙酯实现的。或者，可以从 3-甲基苯并 [b] 噻吩实现硫异钙丝菌素的多步合成。对合成的 calothrixins 硫杂类似物的初步体外细胞毒性评估显示出对癌细胞培养物的有希望的潜力。
• AMINO-PYRROLIDINE-AZETIDINE DIAMIDES AS MONOACYLGLYCEROL LIPASE INHIBITORS
  申请人：Zhang Yue-Mei

  公开号：US20120101081A1

  公开（公告）日：2012-04-26

  Disclosed are compounds, compositions and methods for treating various diseases, syndromes, conditions and disorders, including pain. Such compounds, and enantiomers, diastereomers, and pharmaceutically acceptable salts thereof, are represented by Formula (I) as follows: wherein Y, Z, and R 1 , and R 2 are defined herein.

  揭示了用于治疗各种疾病、综合症、症状和紊乱的化合物、组合物和方法，包括疼痛。这些化合物及其对映体、顺反异构体和药用盐由以下式(I)所代表：其中Y、Z、R1和R2在此处定义。

表征谱图