4(5H)-Thiazolone,2-amino-

物化性质

外观与性状：

白色至淡黄色粉末

密度：

1.78 g/cm3

熔点：

249ºC

沸点：

253.5ºC at 760 mmHg

闪点：

107.1ºC

折射率：

1.785

存储条件/存储方法：

贮存：

将密器密封，储存密封的主藏器内，并放在阴凉，干

爽的位置。

稳定性相关：

稳定性和反应性：

要避免的物料：氧化物。

要分解的产品：一氧化碳和二氧化碳，氧化钠，氧化硫。

其它信息：

一、物性数据

1. 性状：晶体状粉末。

2. 熔点（ºC）：248-250

安全信息

外观与性状：

白色至淡黄色粉末

密度：

1.78 g/cm3

熔点：

249ºC

沸点：

253.5ºC at 760 mmHg

闪点：

107.1ºC

折射率：

1.785

存储条件/存储方法：

贮存：

将密器密封，储存密封的主藏器内，并放在阴凉，干

爽的位置。

稳定性相关：

稳定性和反应性：

要避免的物料：氧化物。

要分解的产品：一氧化碳和二氧化碳，氧化钠，氧化硫。

其它信息：

一、物性数据

1. 性状：晶体状粉末。

2. 熔点（ºC）：248-250

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

XJ6276000

CHEMICAL NAME :

4-Thiazolidinone, 2-imino-

CAS REGISTRY NUMBER :

556-90-1

LAST UPDATED :

199709

DATA ITEMS CITED :

3

MOLECULAR FORMULA :

C3-H4-N2-O-S

MOLECULAR WEIGHT :

116.15

WISWESSER LINE NOTATION :

T5MV DSY CHJ EM

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 :

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

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

320 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#02090

生态数据：

三、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。

MSDS

Name:	Pseudothiohydantoin 97% Material Safety Data Sheet
Synonym:	4(5H)-Thiazolone, 2-Amino-
CAS:	556-90-1

Section 1 - Chemical Product   MSDS Name:Pseudothiohydantoin 97% Material Safety Data Sheet
Synonym:4(5H)-Thiazolone, 2-Amino-
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
556-90-1	Pseudothiohydantoin	97%	209-145-6

Hazard Symbols: None Listed.
Risk Phrases: None Listed.
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. 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.
Chronic:
No information found.
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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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:
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. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use agent most appropriate to extinguish fire. 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:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
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# 556-90-1: 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 minimize contact with skin.
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: Powder
Color: white to light yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 249 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C3H4N2OS
Molecular Weight: 116.14
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, nitrogen, sulfur oxides (SOx), including sulfur oxide and sulfur dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 556-90-1: XJ6276000 LD50/LC50:
Not available.
Carcinogenicity:
Pseudothiohydantoin - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 556-90-1: No information available.
Canada
CAS# 556-90-1 is listed on Canada's NDSL List.
CAS# 556-90-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 556-90-1 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据

分子结构数据

1、 摩尔折射率：27.44

2、 摩尔体积（m³/mol）：65.1

3、 等张比容（90.2K）：197.4

4、 表面张力（dyne/cm）：84.5

5、 极化率（10^-24cm³）：10.88

计算化学数据

1.疏水参数计算参考值（XlogP）:-0.3

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:0

5.互变异构体数量:5

6.拓扑分子极性表面积80.8

7.重原子数量:7

8.表面电荷:0

9.复杂度:131

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