1131-09-5

• 常用中文名：苯并[b]噻吩-3-乙酸
• 常用英文名：1-Benzothiophen-3-ylacetic acid
• CAS号：1131-09-5
• 分子式：C₁₀H₈O₂S
• 分子量：192.234
• 相关类别： 化学试剂 有机试剂 芳香酸
• 发布时间：2018-07-14 11:16:03
• 更新时间：2024-01-02 17:13:57
• 下载msds

名称

• 中文名: 苯并[b]噻吩-3-乙酸
• 英文名: 2-(1-benzothiophen-3-yl)acetic acid
• 中文别名: 苯并噻吩-3-乙酸; 苯并[B]噻吩-3-乙酸; 2-苯并[B]噻吩-3-乙酸
• 英文别名: 1-Benzothiophen-3-ylacetic acid; EINECS 214-461-2; Acetic acid,3-benzo(b)thienyl; MFCD00051637; 2-(benzo[b]thiophen-3-yl)acetic acid; Benzothiophene-3-acetic acid; 1-benzothiophen-3-yl-acetic acid; Benzo[b]thiophene-3-acetic acid; 3-benzo[b]thienylacetic acid; 3-Benzo(b)thiopheneacetic acid; (Benzo[b]thiophen-3-yl)acetic acid; <1>benzothien-3-ylacetic acid

物化性质

• 密度: 1.4±0.1 g/cm3
• 沸点: 378.7±17.0 °C at 760 mmHg
• 熔点: 82 °C
• 分子式: C₁₀H₈O₂S
• 分子量: 192.234
• 闪点: 182.9±20.9 °C
• 精确质量: 192.024506
• PSA: 65.54000
• LogP: 3.67
• 外观性状: 固体
• 蒸汽压: 0.0±0.9 mmHg at 25°C
• 折射率: 1.688
• 储存条件:

  保持贮藏器密封、储存在阴凉、干燥的地方，确保工作间有良好的通风或排气装置

• 稳定性:

  如果遵照规格使用和储存则不会分解，未有已知危险反应，避免氧化物

• 分子结构:

  1、 摩尔折射率：53.59

  2、 摩尔体积（m³/mol）：140.4

  3、 等张比容（90.2K）：392.6

  4、 表面张力（dyne/cm）：61.0

  5、 极化率（10 ^-24cm ³）：21.24

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.4

  2.氢键供体数量:1

  3.氢键受体数量:3

  4.可旋转化学键数量:2

  5.互变异构体数量:无

  6.拓扑分子极性表面积65.5

  7.重原子数量:13

  8.表面电荷:0

  9.复杂度:205

  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：晶体状粉末

  2. 密度（g/mL,25℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：82

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,12mmHg）：未确定

  7. 折射率（n20/D）：未确定

  8. 闪点（ºF）：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（mmHg,20ºC）：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：不能溶解的

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: Benzo[b]thiophene-3-acetic acid Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. H302:Harmful if swallowed H319:Causes serious eye irritation P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present and easy to do – continue rinsing Section3. Composition/information on ingredients. Ingredient name:Benzo[b]thiophene-3-acetic acid CAS number:1131-09-5 Section4. First aid measures Skin contact:Immediately wash skin with copious amounts of water for at least 15 minutes while removing contaminated clothing and shoes. If irritation persists, seek medical attention. Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate Eye contact: flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical attention. Inhalation:Remove to fresh air. In severe cases or if symptoms persist, seek medical attention. Ingestion:Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention. Section5. Fire fighting measures In the event of a fire involving this material, alone or in combination with other materials, use dry powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus should be worn. Section6. Accidental release measures Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national standards. Respiratory precaution:Wear approved mask/respirator Hand precaution:Wear suitable gloves/gauntlets Skin protection:Wear suitable protective clothing Eye protection:Wear suitable eye protection Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container for disposal. See section 12. Environmental precautions: Do not allow material to enter drains or water courses. Section7. Handling and storage Handling:This product should be handled only by, or under the close supervision of, those properly qualified in the handling and use of potentially hazardous chemicals, who should take into account the fire, health and chemical hazard data given on this sheet. Storage:Store in closed vessels. Section8. Exposure Controls / Personal protection Engineering Controls: Use only in a chemical fume hood. Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles. General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse. Section9. Physical and chemical properties Appearance:Not specified Boiling point:No data Melting point:No data Flash point:No data Density:No data Molecular formula:C10H8O2S Molecular weight:192.2 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide, sulfur oxides. Section11. Toxicological information No data. Section12. Ecological information No data. Section13. Disposal consideration Arrange disposal as special waste, by licensed disposal company, in consultation with local waste disposal authority, in accordance with national and regional regulations. Section14. Transportation information Non-harzardous for air and ground transportation. Section15. Regulatory information No chemicals in this material are subject to the reporting requirements of SARA Title III, Section 302, or have known CAS numbers that exceed the threshold reporting levels established by SARA Title III, Section 313. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

毒理学数据: 1 、急性毒性：小鼠引入腹膜LD50：400mg/kg 小鼠口经LD50：1500mg/kg 生态学数据: 是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统，若无政府许可，勿将材料排入周围环境。 CHEMICAL IDENTIFICATION RTECS NUMBER : AF4800000 CHEMICAL NAME : Acetic acid, 3-benzo(b)thienyl- CAS REGISTRY NUMBER : 1131-09-5 BEILSTEIN REFERENCE NO. : 0143357 LAST UPDATED : 199612 DATA ITEMS CITED : 2 MOLECULAR FORMULA : C10-H8-O2-S MOLECULAR WEIGHT : 192.24 WISWESSER LINE NOTATION : T56 BSJ D1VQ HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 1500 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 8,598,1965 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 400 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : JSOOAX Journal of the Chemical Society, Section C: Organic. (London, UK) No.1-24, 1966-71. For publisher information, see JCPRB4. Volume(issue)/page/year: (12),1612,1969

安全

• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): R22;R36/37/38
• 安全声明 (欧洲): S26-S36/37/39
• RTECS号: AF4800000
• 海关编码: 2934999090

合成路线

3216-48-6 ~% 1131-09-5

文献：Journal of the American Chemical Society, , vol. 70, p. 3768,3769 Journal of the American Chemical Society, , vol. 71, p. 2856,2857

3216-47-5 ~% 1131-09-5

文献：Journal of the American Chemical Society, , vol. 70, p. 3768,3769 Journal of the American Chemical Society, , vol. 71, p. 2856,2857

130-03-0 ~% 1131-09-5

文献：Chemistry of Heterocyclic Compounds, , vol. 39, # 4 p. 539 - 540

5381-25-9 ~% 1131-09-5

文献：Journal of the Chemical Society, , p. 1697

39827-12-8 ~% 1131-09-5

文献：Journal of the Chemical Society, , p. 1697

638-07-3 930-69-8 ~% 1131-09-5

文献：Chemische Berichte, , vol. 91, p. 172,177

95-15-8 ~% 1131-09-5

文献：Journal of the American Chemical Society, , vol. 70, p. 3768,3769 Journal of the American Chemical Society, , vol. 71, p. 2856,2857

上下游产品

上游产品  8
3216-48-6 3216-47-5 95-15-8 130-03-0
5381-25-9 39827-12-8 638-07-3 930-69-8
下游产品  6
4593-90-2 3133-87-7 1505-58-4 1246072-89-8
7597-67-3 851547-66-5

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%