64038-64-8

• 常用中文名：2-巯基咪唑-4-甲酸乙酯
• 常用英文名：4-ETHOXYCARBONYLIMIDAZOLE-2-THIOL
• CAS号：64038-64-8
• 分子式：C₆H₈N₂O₂S
• 分子量：172.20500
• 发布时间：2018-08-27 19:10:52
• 更新时间：2024-01-02 11:20:31

名称

• 中文名: 4-乙氧基羰基咪唑-2-硫醇
• 英文名: Ethyl 2-mercapto-1H-imidazole-4-carboxylate
• 中文别名: 2,3-二氢-2-硫羰基-1H-咪唑-4-羧酸乙酯; 2-巯基咪唑-4-甲酸乙酯; 2-巯基-1H-咪唑-4-羧酸乙酯
• 英文别名: ethyl 2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate

物化性质

• 密度: 1.35g/cm3
• 沸点: 254.3ºC at 760 mmHg
• 熔点: 191ºC
• 分子式: C₆H₈N₂O₂S
• 分子量: 172.20500
• 闪点: 107.6ºC
• 精确质量: 172.03100
• PSA: 93.78000
• LogP: 0.87510
• 折射率: 1.605
• 储存条件: 2-8℃，干燥
• 分子结构:

  1、 摩尔折射率：43.35

  2、 摩尔体积（m³/mol）：127.9

  3、 等张比容（90.2K）：354.1

  4、 表面张力（dyne/cm）：58.6

  5、 极化率（10^-24cm³）：17.18

• 计算化学:

  1.疏水参数计算参考值（XlogP）:0.2

  2.氢键供体数量:2

  3.氢键受体数量:3

  4.可旋转化学键数量:3

  5.互变异构体数量:7

  6.拓扑分子极性表面积82.4

  7.重原子数量:11

  8.表面电荷:0

  9.复杂度:225

  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：。

  2. 密度（g/mL,25/4℃）：

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：191

  5. 沸点（ºC,常压）：

  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：。

MSDS

Name: Ethyl 2-mercapto-1H-imidazole-4-carboxylate 97% Material Safety Data Sheet Synonym: 4-Ethoxycarbonylimidazole-2-thio CAS: 64038-64-8 Section 1 - Chemical Product MSDS Name:Ethyl 2-mercapto-1H-imidazole-4-carboxylate 97% Material Safety Data Sheet Synonym:4-Ethoxycarbonylimidazole-2-thio Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 64038-64-8 Ethyl 2-mercapto-1H-imidazole-4-carbox 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# 64038-64-8: 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 - pale yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 191 - 193 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: C6H8N2O2S Molecular Weight: 172 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents, bases, reducing agents, acids, acid chlorides. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 64038-64-8: NI8590000 LD50/LC50: Not available. Carcinogenicity: Ethyl 2-mercapto-1H-imidazole-4-carboxylate - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. 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# 64038-64-8: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 64038-64-8 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 64038-64-8 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: 1 、急性毒性：小鼠（腹膜）LD50： 300 mg/kg 由于食盐的LD50是3,000 mg/kg，BPA的急性毒性程度与食盐同。 CHEMICAL IDENTIFICATION RTECS NUMBER : NI8590000 CHEMICAL NAME : Imidazole-2-thiol, 5-ethoxycarbonyl- CAS REGISTRY NUMBER : 64038-64-8 LAST UPDATED : 199012 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C6-H8-N2-O2-S MOLECULAR WEIGHT : 172.22 WISWESSER LINE NOTATION : T5M CNJ BSH EVO2 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 300 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD277-689

安全

• 危害码 (欧洲): Xi
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S37/39
• 海关编码: 2933290090

上下游产品

上游产品  0
下游产品  3
23785-21-9 7565-39-1 98953-04-9

海关

海关编码	2933290090
中文概述	2933290090. 其他结构含非稠合咪唑环的化合物. 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, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
Summary	2933290090. other compounds containing an unfused imidazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%