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591-08-2

591-08-2结构式
591-08-2结构式

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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
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。
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

符号 GHS06
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

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%。

2.591-08-2 preparation

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%.


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