77470-53-2

• 常用中文名：4-氯甲基-2-甲基噻唑盐酸盐
• 常用英文名：4-CHLOROMETHYL-2-METHYLTHIAZOLE HYDROCHLORIDE
• CAS号：77470-53-2
• 分子式：C₅H₇Cl₂NS
• 分子量：184.08700
• 发布时间：2018-09-06 14:30:24
• 更新时间：2024-01-10 13:34:11

名称

• 中文名: 4-氯甲基-2-甲基噻唑盐酸盐
• 英文名: 4-chloromethyl-2-methylthiazole hydrochloride
• 中文别名: 4-氯甲基-2-甲基噻唑 氯化氢
• 英文别名: BUTTPARK 452-17; 4-(Chloromethyl)-2-methyl-1,3-thiazoleHCl; (4-(Chloromethyl)-2-methythiazole Hydrochloride); 2-methyl-4-chloromethyl-1,3-thiazole hydrochloride; 4-(chloromethyl)-2-methylthiazole monohydrochloride; 4-ChloroMethyl-2-Methylthiazole hydrochloride 1GR; 2-methyl-4-chloromethylthiazole hydrochloride; 4-(CHLOROMETHYL)-2-METHYL-1,3-THIAZOLE HYDROCHLORIDE; 2-methyl-4-(chloromethyl)thiazole monohydrochloride; 4-(Chloromethyl)-2-methylthiazole hydrochloride; 4-(chloromethyl)-2-methylthiazole HCl; Thiazole,4-(chloroMethyl)-2-Methyl-,hydrochloride; MFCD00067725

物化性质

• 沸点: 217.5ºC at 760 mmHg
• 熔点: 161-163 °C
• 分子式: C₅H₇Cl₂NS
• 分子量: 184.08700
• 闪点: 85.3ºC
• 精确质量: 182.96800
• PSA: 41.13000
• LogP: 2.99230
• 外观性状: 淡黄色油状
• 储存条件:

  密闭于阴凉干燥环境中

• 稳定性:

  遵照规定使用和储存则不会分解。

• 分子结构:

  1、 摩尔折射率：37.10

  2、 摩尔体积（m³/mol）：121.2

  3、 等张比容（90.2K）：298.8

  4、 表面张力（dyne/cm）：36.9

  5、 极化率（10^-24cm³）：14.70

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:1

  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41.1

  7.重原子数量:9

  8.表面电荷:0

  9.复杂度:78.8

  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:2

• 更多:

  1. 性状：无可用

  2. 密度（g/mL,25/4℃）：无可用

  3. 相对蒸汽密度（g/mL,空气=1）：无可用

  4. 熔点（ºC）：161-163

  5. 沸点（ºC,常压）：无可用

  6. 沸点（ºC,5.2kPa）：无可用

  7. 折射率：无可用

  8. 闪点（ºC）：无可用

  9. 比旋光度（º）：无可用

  10. 自燃点或引燃温度（ºC）：无可用

  11. 蒸气压（kPa,25ºC）：无可用

  12. 饱和蒸气压（kPa,60ºC）：无可用

  13. 燃烧热（KJ/mol）：无可用

  14. 临界温度（ºC）：无可用

  15. 临界压力（KPa）：无可用

  16. 油水（辛醇/水）分配系数的对数值：无可用

  17. 爆炸上限（%,V/V）：无可用

  18. 爆炸下限（%,V/V）：无可用

  19. 溶解性：无可用

MSDS

Name: 4-(Chloromethyl)-2-methyl-1 3 -thiazole hydrochloride tech Material Safety Data Sheet Synonym: CAS: 77470-53-2 Section 1 - Chemical Product MSDS Name:4-(Chloromethyl)-2-methyl-1 3 -thiazole hydrochloride tech Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 77470-53-2 4-(Chloromethyl)-2-methyl-1,3-thiazole unlisted Hazard Symbols: C Risk Phrases: 34 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Causes burns. Potential Health Effects Eye: Causes eye burns. Skin: Causes skin burns. Ingestion: Causes gastrointestinal tract burns. Inhalation: Causes chemical burns to the respiratory tract. Chronic: Not available. Section 4 - FIRST AID MEASURES Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately. Skin: Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: Do not induce vomiting. Get medical aid immediately. Inhalation: Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. 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 foam, dry chemical, or carbon dioxide. 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: Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood. Storage: Store in a cool, dry place. Store in a tightly closed container. Corrosives area. 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# 77470-53-2: 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 - grey Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 167 - 170 deg C Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Not available. Solubility in water: Specific Gravity/Density: Molecular Formula: C5H7Cl2NS Molecular Weight: 184 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents, bases. Hazardous Decomposition Products: Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 77470-53-2 unlisted. LD50/LC50: Not available. Carcinogenicity: 4-(Chloromethyl)-2-methyl-1,3-thiazole hydrochloride - 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 Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.* Hazard Class: 8 UN Number: 3261 Packing Group: III IMO Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S. Hazard Class: 8 UN Number: 3261 Packing Group: III RID/ADR Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S. Hazard Class: 8 UN Number: 3261 Packing group: III Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: C Risk Phrases: R 34 Causes burns. Safety Phrases: S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 Wear suitable protective clothing, gloves and eye/face protection. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 77470-53-2: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 77470-53-2 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 77470-53-2 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: 该物质对环境可能有危害，对水体应给予特别注意。

安全

• 危害码 (欧洲): C: Corrosive;
• 风险声明 (欧洲): R34
• 安全声明 (欧洲): S45-S36/37/39-S26
• 危险品运输编码: 3261

合成路线

21262-97-5 ~95% 77470-53-2

文献：Merck Sharp and Dohme Limited; DIRAT, Olivier; ELLIOTT, Jason, Matthew Patent: WO2007/3965 A1, 2007 ; Location in patent: Page/Page column 37 ; WO 2007/003965 A1

22043-38-5 ~86% 77470-53-2

文献：Cohen, Anita; Crozet, Maxime D.; Rathelot, Pascal; Azas, Nadine; Vanelle, Patrice Molecules, 2013 , vol. 18, # 1 p. 97 - 113

62-55-5 534-07-6 ~% 77470-53-2

文献：Journal of Medicinal Chemistry, , vol. 41, # 4 p. 602 - 617

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