591-08-2

• 常用中文名：N-乙酰基硫脲
• 常用英文名：N-ACETYLTHIOUREA
• CAS号：591-08-2
• 分子式：C₃H₆N₂O₂S
• 分子量：134.157
• 相关类别： 化学试剂 有机试剂 硫脲
• 发布时间：2018-03-28 08:00:00
• 更新时间：2024-01-11 18:58:01
• 【用途一】
  有机合成。

名称

• 中文名: 乙酰硫脲
• 英文名: N-carbamothioylacetamide
• 英文别名: N-acetyl thiourea; Acetothiourea; MFCD00004937; 1-Acetylthiourea; Ethanesulfenamide, N-(aminocarbonyl)-1-oxo-; Urea,1-acetyl-2-thio; Acetylthiourea; 1-(Acetylsulfanyl)urea; N'-acetyltbiocarbamide; N-Acetylthiocarbamide; EINECS 209-699-9; 1-ACETYL-2-THIOUREA; N-acetyl-2-thiourea; N-ACETYLTHIOUREA

物化性质

• 密度: 1.4±0.1 g/cm3
• 沸点: 208.6ºC at 760 mmHg
• 熔点: 165-169 °C(lit.)
• 分子式: C₃H₆N₂O₂S
• 分子量: 134.157
• 精确质量: 134.014999
• PSA: 87.21000
• LogP: -0.60
• 外观性状: 固体;White to Light yellow powder to crystal
• 折射率: 1.543
• 储存条件:

  1.将密器密封，储存密封的主藏器内，并放在阴凉， 干爽的位置。

• 稳定性:

  1.高毒性。

• 水溶解性: 水溶性：微溶；可溶于：醇；微溶：乙醚
• 分子结构:

  1、 摩尔折射率：30.39

  2、 摩尔体积（cm³/mol）：92.6

  3、 等张比容（90.2K）：260.1

  4、 表面张力（dyne/cm）：62.1

  5、 极化率（10^-24cm³）：12.05

• 计算化学:

  1.疏水参数计算参考值（XlogP）:-0.1

  2.氢键供体数量:2

  3.氢键受体数量:2

  4.可旋转化学键数量:0

  5.互变异构体数量:5

  6.拓扑分子极性表面积87.2

  7.重原子数量:7

  8.表面电荷:0

  9.复杂度:101

  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：针状晶体。

  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）：165~169

  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：溶于热乙醇和热水，微溶于冷水和乙醚。

MSDS

Name: N-Acetylthiourea 99.5% Material Safety Data Sheet Synonym: Acetamide, N-(aminothioxomethyl)-; Acetothiourea; Acetylthiocarbamide; N-Acetylthiocarbamide; Acetyl thiourea; 1-Acetylthiourea; 1-Acetyl-2-thiourea; Urea, 1-acetyl-2-thio CAS: 591-08-2 Section 1 - Chemical Product MSDS Name:N-Acetylthiourea 99.5% Material Safety Data Sheet Synonym:Acetamide, N-(aminothioxomethyl)-; Acetothiourea; Acetylthiocarbamide; N-Acetylthiocarbamide; Acetyl thiourea; 1-Acetylthiourea; 1-Acetyl-2-thiourea; Urea, 1-acetyl-2-thio Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 591-08-2 N-Acetylthiourea 99.5 209-699-9 Hazard Symbols: T Risk Phrases: 23/24/25 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Toxic by inhalation, in contact with skin and if swallowed.The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. May cause allergic contact dermatitis. Ingestion: May be fatal if swallowed. May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated. Inhalation: May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May cause irritation of the mucous membranes. Chronic: No information found. 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: Never give anything by mouth to an unconscious person. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Induce vomiting only when instructed to do so by a physician. Inhalation: Get medical aid immediately. Remove from exposure and move to fresh air immediately. Do not use mouth-to-mouth resuscitation if victim ingested or inhaled the substance; induce artificial respiration with the aid of a pocket mask equipped with a one-way valve or other proper respiratory medical device. Notes to Physician: 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or appropriate foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Wash area with soap and water. Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use only in a well-ventilated area. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not ingest or inhale. Use only in a chemical fume hood. Discard contaminated shoes. Storage: Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed. 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# 591-08-2: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Crystals Color: white Odor: none reported pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 165.00 - 169.00 deg C Autoignition Temperature: Not applicable. Flash Point: Not applicable. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Not available. Solubility in water: Soluble in hot water. Specific Gravity/Density: Not available. Molecular Formula: CH3CONHCSNH2 Molecular Weight: 118.15 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents, strong acids, strong bases. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 591-08-2: YR7700000 LD50/LC50: CAS# 591-08-2: Oral, rat: LD50 = 50 mg/kg. Carcinogenicity: N-Acetylthiourea - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. Section 12 - ECOLOGICAL INFORMATION Other No information available. Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.* Hazard Class: 6.1 UN Number: 2811 Packing Group: II IMO Shipping Name: TOXIC SOLID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2811 Packing Group: II RID/ADR Shipping Name: TOXIC SOLID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2811 Packing group: II USA RQ: CAS# 591-08-2: 1000 lb final RQ; 454 kg final RQ Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: T Risk Phrases: R 23/24/25 Toxic by inhalation, in contact with skin and if swallowed. Safety Phrases: S 23 Do not inhale gas/fumes/vapour/spray. S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 591-08-2: No information available. Canada CAS# 591-08-2 is listed on Canada's NDSL List. CAS# 591-08-2 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 591-08-2 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

毒理学数据: 与分类相关的LD/LC50值： 口腔 LD50 54mg/kg(rat) 90mg/kg(mus) 生态学数据: 1、其它有害作用：该物质对环境可能有危害，对水体应给予特别注意。 CHEMICAL IDENTIFICATION RTECS NUMBER : YR7700000 CHEMICAL NAME : Urea, 1-acetyl-2-thio- CAS REGISTRY NUMBER : 591-08-2 LAST UPDATED : 199710 DATA ITEMS CITED : 7 MOLECULAR FORMULA : C3-H6-N2-O-S MOLECULAR WEIGHT : 118.17 WISWESSER LINE NOTATION : SUYZMV1 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 50 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 90,260,1947 TYPE OF TEST : LDLo - Lowest published lethal dose ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 400 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 97,478,1949 TYPE OF TEST : LDLo - Lowest published lethal dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 94 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : AECTCV Archives of Environmental Contamination and Toxicology. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 070944) V.1- 1973- Volume(issue)/page/year: 14,111,1985 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 100 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

• 符号: GHS06
• 信号词: Danger
• 危害声明: H300
• 警示性声明: P264-P301 + P310
• 个人防护装备: Eyeshields;Faceshields;Gloves;type P2 (EN 143) respirator cartridges
• 危害码 (欧洲): T:Toxic;
• 风险声明 (欧洲): R23/24/25
• 安全声明 (欧洲): S36/37/39-S45
• 危险品运输编码: UN 2811 6.1/PG 2
• WGK德国: 3
• RTECS号: YR7700000
• 包装等级: II
• 危险类别: 6.1

合成路线

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制备

1.由硫脲和乙酰氯反应而得。在带回流冷凝器的三口烧瓶中，加入38g硫脲，40g乙酰氯及500ml甲苯。在油浴上搅拌回流16h(不再放出氯化氢为止)蒸除甲苯，剩余物用其三倍的乙醇重结晶。得产品19g，熔点163-165℃,产率34%。

2.

将1.1摩尔的硫帆化钠溶于500毫升热丙酮中，然后慢慢滴加1摩尔乙酞氯，加热，至乙酞氯的气味消失为止(约10分钟)。冷却，滤去氯化钠沉淀。在搅拌下，将150毫升28%的氨水慢慢加入到滤液中，然后蒸发至干。残余物用热乙醇萃取，所得粗产品在乙辞中重结晶，
也可将硫氰化钠和乙酸氯置于甲苯中回流I小时，乙醇中童结晶，得菱形晶休，熔点 165℃，产率34%.