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N-乙酰硫脲

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 结构与计算化学
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N-乙酰硫脲 基本信息

中文名称：
N-乙酰硫脲 
中文别名：
乙酰硫脲;
N-乙酰硫脲;
1-乙酰-2-硫脲;
N-乙酰基硫脲;
乙醯硫脲;
N-(胺甲硫羰醯胺)乙醯胺;
N-乙酰基硫脲, 99+%;
N-(胺甲硫羰酰胺)乙酰胺 
英文名称：
Acetamide,N-(aminothioxomethyl)-
英文别名：
N-carbamothioylacetamide;
N-Acetylthiocarbamide;
Acetylthiourea;
N-acetyl-2-thiourea;
1-ACETYL-2-THIOUREA;
Urea,1-acetyl-2-thio;
1-Acetylthiourea;
Acetothiourea;
N'-acetyltbiocarbamide;
N-acetyl thiourea 
CAS No.：
591-08-2
分 子 式：
C3H6N2OS
分 子 量：
118.16
精确分子量：
118.02000
PSA：
87.21000
MDL：
MFCD00004937
EINECS：
209-699-9
BRN：
969960
InChI：
The Key: IPCRBOOJBPETMF-UHFFFAOYSA-N
危险品标志：
T:Toxic
风险术语：
R23/24/25;
安全术语：
S23; S24/25;
分子结构式：
SDS：
查看

N-乙酰硫脲 制备方法及用途

制备方法

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%.

合成制备方法

 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%.

用途简介

1.有机合成。合成硫醇的试剂,与伯卤代烷反应得30%~79%产率的硫醇,叔卤代烷不反应。

用途

1.有机合成。合成硫醇的试剂，与伯卤代烷反应得30%~79%产率的硫醇，叔卤代烷不反应。

N-乙酰硫脲 物化性质

密度：
1.275 g/cm3
熔点：
165-169 °C(lit.)
沸点：
208.6ºC at 760 mmHg
折射率：
1.569
存储条件/存储方法：
库房通风低温干燥
稳定性相关：

1.高毒性。

 

其它信息：

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

N-乙酰硫脲 安全信息

包装等级：
II
风险类别：
6.1
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R23/24/25
安全说明：
S36/37/39-S45
RTECS号：
YR7700000
安全标志：
S45:出现意外或者感到不适，立刻到医生那里寻求帮助（最好带去产品容器标签）。
:
危险标志：
T:Toxic;

N-乙酰硫脲 毒理性

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
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。

N-乙酰硫脲 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

N-乙酰硫脲 分子结构与计算化学数据

分子结构数据

 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

计算化学数据

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

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