1-甲基-2-咪唑啉酮

1-甲基-2-咪唑啉酮 基本信息
CAS号 694-32-6 分子式 C4H8N2O
分子量 100.11900 精确质量  100.06400
PSA  32.34000 LogP  -0.09190

基本信息 展开↓

CAS号:
694-32-6
3D弹球模型:
立即前往扯扯看
分子式:
C4H8N2O
分子量:
100.11900
中文名称:
1-甲基-2-咪唑啉酮
英文名称:
1-Methyl-2-imidazolidinone
中文别名:
1-甲基-2-咪唑啉酮;
1,5-Dimethyl pyrazole;
1,5-二甲基-1H-吡唑;
BRN 1098899;
NSC 60206;
alpha-Chlorocyclopentanone;
2-Chlorocyclopentan-one;
(2R)-2-chlorocyclopentanone;
(2S)-2-chlorocyclopentanone;
2-Chlorocyclopentanone;
2MZ-H;
2MZ-PW;
Actiron 2MI;
Curezol 2MZ-P;
Imidazole, 2-methyl-;
p-Oxal-methyline;
RESICURE(TM) 46;
AKOS BBS-00004447;
2-Methylglyoxaline;
Epicure MI 2;
Epikure MI 2;
IMicure AMI 2;
NSC 21394;
2-Methylimidazole;
Benzenamine, 2-methyl-, hydrochloride (1:1);
o-Toluidine, hydrochloride;
RCRA waste no. U222;
2-methylaniline hydrochloride (1:1);
o-Tolidine hydroch;
N-Acetyl Cysteine;
N-acetylcysteine;
(2R)-2-(acetylamino)-3-sulfanylpropanoate;
N-Acetyl-cysteine;
N-Acetyl-L-cysteine
英文别名:
1-Methyl-2-imidazolidinone;
1-methylimidazolidin-2-one
精确分子量/精确质量:
100.06400
极性分子表面积/PSA:
32.34000
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:
MFCD00800601
InChI:
InChI=1/C4H8N2O/c1-6-3-2-5-4(6)7/h2-3H2,1H3,(H,5,7)

物化性质展开↓

外观与性状:
灰白色至米色结晶固体
密度:
1.084g/cm3
熔点:
122-123℃ (benzene )
沸点:
289.8ºC at 760 mmHg
闪点:
129.1ºC
折射率:
1.466
存储条件/存储方法:

密封储存,储存于室温、干燥的库房。常用氮气保护。

稳定性相关:

常温常压下稳定,避免与不相容材料接触。
与强氧化剂反应。

其它信息:

1.      性状:灰白色或米色固体

2.      密度(g/mL,25):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):未确定

5.      沸点(ºC,常压):未确定

6.      沸点(ºC,12mmHg):未确定

7.      折射率(n20/D):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,20ºC):未确定

12.   饱和蒸气压(kPa,25ºC):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:未确定

安全信息展开↓

海关代码:
2933990090
危险类别码:
R36/38
安全说明:
S26-S36-S37-S39
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
:
危险标志:
Xn

合成路线查看所有的合成路线

  • 124-38-9

    二氧化碳

  • +

  • 109-81-9

    N-甲基乙二胺

  • ~99%

  • 694-32-6

    1-甲基-2-咪唑啉酮

  • 23589-75-5

    5-(2,4-dichlorophenyl)-1,3,4-oxathiazol-2-one

  • +

  • 109-81-9

    N-甲基乙二胺

  • ~63%

  • 694-32-6

    1-甲基-2-咪唑啉酮

  • 120-93-4

    2-咪唑烷酮

  • +

  • 74-88-4

    甲基碘

  • ~53%

  • 694-32-6

    1-甲基-2-咪唑啉酮

毒理性展开↓

生态数据:

对环境有危害,对水体有污染,禁止进入水体。

MSDS 展开↓

Name: 1-Methyl-2-imidazolidinone 98+% Material Safety Data Sheet
Synonym: None Known
CAS: 694-32-6
Section 1 - Chemical Product   MSDS Name:1-Methyl-2-imidazolidinone 98+% Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
694-32-6 1-Methyl-2-imidazolidinone 98+ unlisted
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. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May be harmful if inhaled.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid.
Skin:
In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
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:
Treat symptomatically and supportively.

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 chemical 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. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Keep under a nitrogen blanket.
Store at around 20C.

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# 694-32-6: 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:
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: Solid
Color: off-white to beige
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: soluble in organic solvents
Specific Gravity/Density:
Molecular Formula: C4H8N2O
Molecular Weight: 100.12

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not currently available.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 694-32-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Methyl-2-imidazolidinone - 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# 694-32-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 694-32-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 694-32-6 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2933990090

概述:
2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素:
品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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):-0.7

2.氢键供体数量:1

3.氢键受体数量:1

4.可旋转化学键数量:0

5.互变异构体数量:2

6.拓扑分子极性表面积32.3

7.重原子数量:7

8.表面电荷:0

9.复杂度:91.7

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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