22053-74-3

• 常用中文名：3-甲基苯并[b]噻吩-2-甲醛
• 常用英文名：3-methylbenzo[b]thiophene-2-carboxaldehyde
• CAS号：22053-74-3
• 分子式：C₁₀H₈OS
• 分子量：176.23500
• 相关类别： 医药中间体 杂环化合物 噻吩类化合物
• 发布时间：2018-12-24 19:39:10
• 更新时间：2024-01-07 18:34:24

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名称

• 中文名: 3-甲基苯并[B]噻吩-2-羰醛
• 英文名: 3-methyl-1-benzothiophene-2-carbaldehyde
• 中文别名: 3-甲基苯并[b]噻吩-2-羰醛; 3-甲基苯并[b]噻吩-2-甲醛
• 英文别名: 3-Methylbenzo[b]thiophene-2-carbaldehyde; 3-Methylbenzo[b]thiophene-2-carboxaldehyde; MFCD00052307

物化性质

• 密度: 1.25g/cm3
• 沸点: 318.9ºC at 760 mmHg
• 熔点: 88-90°C
• 分子式: C₁₀H₈OS
• 分子量: 176.23500
• 闪点: 146.7ºC
• 精确质量: 176.03000
• PSA: 45.31000
• LogP: 3.02220
• 外观性状: 白色至淡黄色晶体粉末
• 蒸汽压: 0.00035mmHg at 25°C
• 折射率: 1.692
• 储存条件:

  保持贮藏器密封

  放入紧密的贮藏器内，储存在阴凉，干燥的地方

• 稳定性:

  如果遵照规格使用和储存则不会分解

  避免接触氧化物，酸，碱，空气

• 分子结构:

  1、 摩尔折射率：54.05

  2、 摩尔体积(cm³/mol)：140.9

  3、 等张比容(90.2K)：376.9

  4、 表面张力(dyne/cm)：51.1

  5、 极化率 (10-24cm ³) ： 21.43
• 计算化学:

  1.疏水参数计算参考值（XlogP）:3.1

  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:无

  6.拓扑分子极性表面积45.3

  7.重原子数量:12

  8.表面电荷:0

  9.复杂度:181

  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：未确定

  2.密度（g/mL,25/4℃）：未确定

  3.相对蒸汽密度（g/mL,空气=1）：未确定

  4.熔点（ºC）：88-90

  5.沸点（ºC,常压）：未确定

  6.沸点（ºC,5.2kPa）：未确定

  7.折射率：未确定

  8.闪点（ºC）：未确定

  9.比旋光度（º）：未确定

  10.自燃点或引燃温度（ºC）：未确定

  11.蒸气压（kPa,25ºC）：未确定

  12.饱和蒸气压（kPa,60ºC）：未确定

  13.燃烧热（KJ/mol）：未确定

  14.临界温度（ºC）：未确定

  15.临界压力（KPa）：未确定

  16.油水（辛醇/水）分配系数的对数值：未确定

  17.爆炸上限（%,V/V）：未确定

  18.爆炸下限（%,V/V）：未确定

  19.溶解性：未确定

MSDS

Name: 3-Methylbenzo[b]thiophene-2-carbaldehyde 95+% Material Safety Data Sheet Synonym: 3-Methylbenzo[b]thiophene-2-carboxaldehyd CAS: 22053-74-3 Section 1 - Chemical Product MSDS Name:3-Methylbenzo[b]thiophene-2-carbaldehyde 95+% Material Safety Data Sheet Synonym:3-Methylbenzo[b]thiophene-2-carboxaldehyd Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 22053-74-3 3-Methylbenzo[b]thiophene-2-carbaldehy 95+% unlisted Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Air sensitive. 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. Store under an inert atmosphere. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 22053-74-3: 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: pale yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 88 - 89 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: C10H8OS Molecular Weight: 176 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, oxides of sulfur, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 22053-74-3 unlisted. LD50/LC50: Not available. Carcinogenicity: 3-Methylbenzo[b]thiophene-2-carbaldehyde - 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# 22053-74-3: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 22053-74-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 22053-74-3 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

毒理学数据: 生态学数据: 对水是稍微危害的，若无政府许可，勿将材料排入周围环境

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H315-H319-H335
• 警示性声明: P261-P305 + P351 + P338
• 个人防护装备: dust mask type N95 (US);Eyeshields;Gloves
• 危害码 (欧洲): Xi
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S24/25-S36/37/39
• 危险品运输编码: NONH for all modes of transport
• 海关编码: 2934999090

合成路线

1455-18-1 68-12-2 ~99% 22053-74-3

文献：Matthews, Jay M.; Qin, Ning; Colburn, Raymond W.; Dax, Scott L.; Hawkins, Mike; McNally, James J.; Reany, Laura; Youngman, Mark A.; Baker, Judith; Hutchinson, Tasha; Liu, Yi; Lubin, Mary Lou; Neeper, Michael; Brandt, Michael R.; Stone, Dennis J.; Flores, Christopher M. Bioorganic and Medicinal Chemistry Letters, 2012 , vol. 22, # 8 p. 2922 - 2926

68-12-2 ~% 22053-74-3

文献：WO2007/134107 A2, ; Page/Page column 166 ; WO 2007/134107 A2

1455-18-1 ~% 22053-74-3

文献：Journal of Organic Chemistry, , vol. 23, p. 560,563

制备

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%