95201-93-7

• 常用中文名：4-溴-3-羟基噻吩-2-羧酸甲酯
• 常用英文名：Methyl 4-bromo-3-hydroxy-2-thiophenecarboxylate
• CAS号：95201-93-7
• 分子式：C₆H₅BrO₃S
• 分子量：237.071
• 相关类别： 医药中间体 杂环化合物 噻吩类化合物
• 发布时间：2018-11-23 15:57:17
• 更新时间：2024-01-06 13:35:27

名称

• 中文名: 4-溴-3-羟基噻吩-2-羧酸甲酯
• 英文名: Methyl 4-bromo-3-hydroxythiophene-2-carboxylate
• 英文别名: Methyl 4-bromo-3-hydroxy-2-thiophenecarboxylate; 2-Thiophenecarboxylic acid, 4-bromo-3-hydroxy-, methyl ester; methyl 4-bromo-3-hydroxythiophene-2-carboxylate; MFCD00052081

物化性质

• 密度: 1.8±0.1 g/cm3
• 沸点: 247.9±35.0 °C at 760 mmHg
• 熔点: 79-80ºC
• 分子式: C₆H₅BrO₃S
• 分子量: 237.071
• 闪点: 103.7±25.9 °C
• 精确质量: 235.914276
• PSA: 74.77000
• LogP: 2.69
• 蒸汽压: 0.0±0.5 mmHg at 25°C
• 折射率: 1.617
• 储存条件:

  密封储存，储存于阴凉、干燥的库房。远离氧化剂，还原剂，酸性物质。

• 稳定性:

  常温常压下稳定，避免与酸，碱，还原剂，氧化剂接触。

• 水溶解性: Sparingly Soluble in water 0.95 g/L @ 25°C.
• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.7

  2.氢键供体数量:1

  3.氢键受体数量:4

  4.可旋转化学键数量:2

  5.互变异构体数量:3

  6.拓扑分子极性表面积74.8

  7.重原子数量:11

  8.表面电荷:0

  9.复杂度:164

  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：固体

  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）：79-80

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC，0.1mmHg）：未确定

  7. 折射率(n20/D)：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（mmHg,20ºC）：未确定

  12. 饱和蒸气压（kPa,25ºC）：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: Methyl 4-bromo-3-hydroxythiophene-2-carboxylate 97% Material Safety Data Sheet Synonym: CAS: 95201-93-7 Section 1 - Chemical Product MSDS Name:Methyl 4-bromo-3-hydroxythiophene-2-carboxylate 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 95201-93-7 Methyl 4-bromo-3-hydroxythiophene-2-ca 97% unlisted Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: Causes 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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. 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: Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 95201-93-7: 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: white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 79 - 80 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: C6H5BrO3S Molecular Weight: 237 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents, acid chlorides. Hazardous Decomposition Products: Carbon monoxide, oxides of sulfur, carbon dioxide, hydrogen bromide, bromine. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 95201-93-7 unlisted. LD50/LC50: Not available. Carcinogenicity: Methyl 4-bromo-3-hydroxythiophene-2-carboxylate - 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: XI Risk Phrases: R 36/37/38 Irritating to eyes, respiratory system and skin. Safety Phrases: S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 95201-93-7: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 95201-93-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 95201-93-7 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: 对水稍微危害，避免未稀释或大量的产品接触地下水、水道或污水系统。 若无政府许可，勿将材料排入周围环境。

安全

• 危害码 (欧洲): Xi:Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S37/39
• 海关编码: 2934999090

合成路线

5118-06-9 ~80% 95201-93-7

文献：Chao, Jianhua; Taveras, Arthur G.; Aki, Cynthia J. Tetrahedron Letters, 2009 , vol. 50, # 35 p. 5005 - 5008

上下游产品

上游产品  1
5118-06-9
下游产品  1
110545-67-0

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%