4(3H)-嘧啶酮

4(3H)-嘧啶酮 基本信息
CAS号 51953-17-4 分子式 C4H4N2O
分子量 96.08740 精确质量  96.03240
PSA  45.75000 LogP  -0.23010

基本信息 展开↓

CAS号:
51953-17-4
3D弹球模型:
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分子式:
C4H4N2O
分子量:
96.08740
中文名称:
4(3H)-嘧啶酮
英文名称:
4-Hydroxypyrimidine
中文别名:
4(3H)-嘧啶酮;
二氮三烯六环
英文别名:
4-Hydroxypyrimidine;
pyrimidin-4-ol;
4-PYRIMIDINONE;
4(3H)-Pyrimidone;
3H-pyrimidin-4-one;
4(6)-HYDROXYPYRIMIDINE;
4-Hydroxypyrimidin;
4(1H)-PYRIMIDINONE;
4(3H)-PYRIMIDONE;
4-Hydroxy-pyrimidine;
4-PYRIMIDONE
精确分子量/精确质量:
96.03240
极性分子表面积/PSA:
45.75000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
贝尔斯坦号/MDL:
MFCD00167178
EINECS:
257-545-4
PubChem:
24888457
BRN:
106975
InChI:
The Key: DNCYBUMDUBHIJZ-UHFFFAOYSA-N

生产制备方法及用途展开↓

制备方法


医药生物化工中间体。

用途简介


物化性质展开↓

外观与性状:
白色结晶粉末
密度:
1.28 g/cm3
熔点:
166-169 °C(lit.)
沸点:
166-169ºC(lit.)
折射率:
1.595
存储条件/存储方法:

密封、在0-6ºC下保存

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险反应

        

其它信息:

1.      性状:粉末

2.      密度(g/mL,25ºC):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):164-167

5.      沸点(ºC):未确定

6.      沸点(ºC0.3mmhg):未确定

7.      折射率:未确定

8.      闪点(°F):未确定

9.      比旋光度(ºC):未确定

10.   自燃点或引燃温度(ºC):未确定

11.   蒸气压(kPa,20ºC):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:可溶解的

安全信息展开↓

WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R36/37/38
安全说明:
S22-S24/25-S37/39-S26
RTECS号:
UW7350100
危险标志:
Xi:Irritant;

合成路线查看所有的合成路线

  • 141-90-2

    2-硫脲嘧啶

  • ~59%

  • 51953-17-4

    4(3H)-嘧啶酮

  • 141-97-9

    乙酰乙酸乙酯

  • +

  • 113-00-8

  • ~26%

  • 51953-17-4

    4(3H)-嘧啶酮

  • 4562-27-0

    4-羟基嘧啶

  • 51953-18-5

    4-羟基嘧啶

  • +

  • 51953-17-4

    4(3H)-嘧啶酮

化学图谱

  1. 4-羟基嘧啶质谱(MS)

  2. 4-羟基嘧啶核磁图(1HNMR)

  3. 4-羟基嘧啶红外图谱(IR1)

  4. 4-羟基嘧啶红外图谱(IR2)

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毒理性展开↓

生态数据:

对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

Name: 4(3H)-Pyrimidone 98+% Material Safety Data Sheet
Synonym: 3H-Pyrimidin-4-on
CAS: 51953-17-4
Section 1 - Chemical Product   MSDS Name:4(3H)-Pyrimidone 98+% Material Safety Data Sheet
Synonym:3H-Pyrimidin-4-on

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
51953-17-4 4(3H)-Pyrimidone 98+ 257-545-4
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.
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:
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 with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep refrigerated. (Store below 4C/39F.)

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# 51953-17-4: 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: Crystalline powder
Color: white
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 163.00 - 165.00 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: Not available.
Specific Gravity/Density: Not available.
Molecular Formula: C4H4N2O
Molecular Weight: 96.09

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 51953-17-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4(3H)-Pyrimidone - Not listed by ACGIH, IARC, or NTP.

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# 51953-17-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 51953-17-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 51953-17-4 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

计算化学数据


1、  疏水参数计算参考值(XlogP):-0.6

2、  氢键供体数量:0

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:未确定

6、  拓扑分子极性表面积(TPSA):41.87

7、  重原子数量:7

8、  表面电荷:0

9、  复杂度:137

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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