18781-31-2

• 常用中文名：2-乙酰-3-甲基苯并[B]噻吩
• 常用英文名：2-acetyl-3-methylbenzo[b]thiophene
• CAS号：18781-31-2
• 分子式：C₁₁H₁₀OS
• 分子量：190.26100
• 发布时间：2018-12-31 14:20:32
• 更新时间：2024-01-09 22:46:26

名称

• 中文名: 2-乙酰-3-甲基苯并[B]噻吩
• 英文名: 1-(3-methyl-1-benzothiophen-2-yl)ethanone
• 中文别名: 2-乙酰基-3-甲基苯并[b]噻吩
• 英文别名: 2-acetyl-3-methylbenzothiophene; 2-acetyl-3-methylthianaphthene; 2-Acetyl-3-methylbenzo[b]thiophene; MFCD00052499

物化性质

• 密度: 1.182 g/cm3
• 沸点: 129-131°C 0,5mm
• 熔点: 79-80°C
• 分子式: C₁₁H₁₀OS
• 分子量: 190.26100
• 闪点: 129-131°C/0.5mm
• 精确质量: 190.04500
• PSA: 45.31000
• LogP: 3.41230
• 蒸汽压: 0.000337mmHg at 25°C
• 折射率: 1.631
• 储存条件:

  常温密闭避光，通风干燥

• 稳定性:

  常温常压下稳定

  避免的物料：氧化物
• 分子结构:

  1、 摩尔折射率：57.33

  2、 摩尔体积（m³/mol）：160.8

  3、 等张比容（90.2K）：417.0

  4、 表面张力（dyne/cm）：45.2

  5、 极化率（10^-24cm³）：22.72

• 计算化学:

  1.疏水参数计算参考值（XlogP）:3.3

  2.氢键供体数量:0

  3.氢键受体数量:2

  4.可旋转化学键数量:1

  5.互变异构体数量:2

  6.拓扑分子极性表面积45.3

  7.重原子数量:13

  8.表面电荷:0

  9.复杂度:214

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1. 性状：不确定

  2. 密度（g/mL,25/4℃）：不确定

  3. 相对蒸汽密度（g/mL,空气=1）：不确定

  4. 熔点（ºC）：79-80

  5. 沸点（ºC,常压）：不确定

  6. 沸点（ºC,00.5mmHg）：129-131

  7. 折射率：不确定

  8. 闪点（ºC,0.5mmHg）：129-131

  9. 比旋光度（º）：不确定

  10. 自燃点或引燃温度（ºC）：不确定

  11. 蒸气压（kPa,25ºC）：不确定

  12. 饱和蒸气压（kPa,60ºC）：不确定

  13. 燃烧热（KJ/mol）：不确定

  14. 临界温度（ºC）：不确定

  15. 临界压力（KPa）：不确定

  16. 油水（辛醇/水）分配系数的对数值：不确定

  17. 爆炸上限（%,V/V）：不确定

  18. 爆炸下限（%,V/V）：不确定

  19. 溶解性：不确定

MSDS

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 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. 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. 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. 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. 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. 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. 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. 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 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 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. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA No information available. IMO No information available. RID/ADR No information available. 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. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 通常对水体是稍微有害的，不要将未稀释或大量产品接触地下水，水道或污水系统，未经政府许可勿将材料排入周围环境。

安全

• 危害码 (欧洲): Xi
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36/37/39
• 海关编码: 2934999090

合成路线

3133-78-6 75-05-8 ~52% 18781-31-2

文献：Lindh, Jonas; Sjoeberg, Per J. R.; Larhed, Mats Angewandte Chemie - International Edition, 2010 , vol. 49, # 42 p. 7733 - 7737

3216-47-5 ~% 18781-31-2

文献：Journal of the American Chemical Society, , vol. 74, p. 2185,2187

1455-18-1 108-24-7 ~% 18781-31-2

文献：Journal of the American Chemical Society, , vol. 74, p. 2185,2187

70201-55-7 78-95-5 ~% 18781-31-2

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 19, # 15 p. 4167 - 4170

上下游产品

上游产品  7
3133-78-6 75-05-8 3216-47-5 1455-18-1
108-24-7 70201-55-7 78-95-5
下游产品  1
1505-52-8

海关

海关编码	2934999090
中文概述	2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途
Summary	2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%