1,2-二甲基咪唑

1,2-二甲基咪唑 基本信息
CAS号 1739-84-0 分子式 C5H8N2
分子量 96.13040 精确质量 　96.06870
PSA 　17.82000 LogP 　0.72850
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 化学图谱 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
1739-84-0
3D弹球模型：
立即前往扯扯看
分子式：
C5H8N2
分子量：
96.13040
中文名称：
1,2-二甲基咪唑
英文名称：
1,2-Dimethylimidazole
中文别名：
1,2-二甲基咪唑;
1,2-二甲基-1H-咪唑;
N,2-二甲基咪唑;
1,2-二甲咪唑
英文别名：
1,2-Dimethylimidazole;
1,2-dimethyl-1h-imidazol;
2,3-dimethylimidazole;
dimethylimidazole;
bis-methylimidazole;
dimethylglyoxaline;
1,2-Dimethyl-1H-imidazole;
1,2-dimethyl-1H-imidazole;
N,2-DIMETHYLIMIDAZOLE;
1,2-Dimethylimdazole;
1,2-Dimethylimidazol;
1,2-DiMethyliMidazo;
1,2-dimethyl imidazole
精确分子量/精确质量：
96.06870
极性分子表面积/PSA：
17.82000
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：
MFCD00005294
EINECS：
217-101-2
PubChem：
24852763
BRN：
108457
InChI：
InChI=1/C5H8N2/c1-5-6-3-4-7(5)2/h3-4H,1-2H3

生产制备方法及用途展开↓

制备方法

主要用于医药中间体。

用途简介

用途

  主要用于医药中间体。用作环氧树脂固化剂。

物化性质展开↓

外观与性状：
透明至白色固体
密度：
1.084 g/mL at 25 °C(lit.)
熔点：
37-39 °C(lit.)
沸点：
204 °C(lit.)
闪点：
198 °F
折射率：
1.4945 (25ºC)
蒸汽压：
0.348mmHg at 25°C
存储条件/存储方法：

保持容器密封，储存在阴凉，干燥的地方

稳定性相关：

常温常压下稳定，避免氧化物接触

其它信息：

1.       性状：白色棱状晶体。

2.       密度（g/mL,25/4℃）： 1.084

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：37-39

5.       沸点（ºC,常压）：204

6.       沸点（ºC,5.2kPa）： 未确定

7.       折射率： 1.4945

8.       闪点（ºC）： 92

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）： 0.35

12.    饱和蒸气压（kPa,60ºC）： 未确定

13.    燃烧热（KJ/mol）：42.4

14.    临界温度（ºC）： 未确定

15.    临界压力（KPa）： 6.24

16.    油水（辛醇/水）分配系数的对数值： -0.13

17.    爆炸上限（%,V/V）：未确定

18.    爆炸下限（%,V/V）： 未确定

19.    溶解性：溶于水。

安全信息展开↓

包装等级：
III
风险类别：
8
海关代码：
29332990
WGK_Germany：
2
德国有关水污染物质的分类清单
危险类别码：
R22;R38;R41
安全说明：
S24-S26-S2
RTECS号：
NI4838854
危险标志：
Xi:Irritant

合成路线查看所有的合成路线

  • 67-56-1

    甲醇

  • +

  • 693-98-1

    2-甲基咪唑

  • →

    ~95%

  • 1739-84-0

    1,2-二甲基咪唑

  • 693-98-1

    2-甲基咪唑

  • +

  • 616-38-6

    碳酸二甲酯

  • →

    ~86%

  • 1739-84-0

    1,2-二甲基咪唑

  • 693-98-1

    2-甲基咪唑

  • +

  • 74-88-4

    甲基碘

  • →

    ~80%

  • 1739-84-0

    1,2-二甲基咪唑

化学图谱

  1. 1,2-二甲基咪唑核磁图(1HNMR)

  2. 1,2-二甲基咪唑核磁图(13CNMR)

  3. 1,2-二甲基咪唑质谱(MS)

  4. 1,2-二甲基咪唑红外图谱(IR1)

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毒理性展开↓

毒理学数据：

   对眼睛、皮肤、粘膜有刺激作用。

生态数据：

对水是稍微有害的，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: 1 2-Dimethylimidazole 98% Material Safety Data Sheet
Synonym: None
CAS: 1739-84-0
Section 1 - Chemical Product   MSDS Name:1 2-Dimethylimidazole 98% Material Safety Data Sheet
Synonym:None
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1739-84-0 1,2-Dimethylimidazole 98 217-101-2
Hazard Symbols: C
Risk Phrases: 34
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
May cause severe and permanent damage to the digestive tract. Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
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 immediately.
Skin:
In case of contact, immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Get medical aid immediately. Wash clothing before reuse.
Ingestion:
If swallowed, do NOT induce vomiting. Get medical aid immediately.
If victim is fully conscious, give a cupful of water. Never give anything by mouth to an unconscious person.
Inhalation:
If inhaled, remove to fresh air. 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. Combustible liquid and vapor.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
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. Remove all sources of ignition. 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. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Discard contaminated shoes.
Do not breathe dust. Keep away from heat and flame.
Storage:
Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances. Corrosives area.
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# 1739-84-0: 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: Chunks
Color: clear to white
Odor: None reported.
pH: Not available.
Vapor Pressure: 1 mmHg @ 20 C
Viscosity: Not available.
Boiling Point: 204 deg C
Freezing/Melting Point: 29 - 30 deg C
Autoignition Temperature: 480 deg C ( 896.00 deg F)
Flash Point: 92 deg C ( 197.60 deg F)
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water: soluble in organic solvents
Specific Gravity/Density: 1.080 g/cm3
Molecular Formula: C5H8N2
Molecular Weight: 96.13
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Ignition sources, dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 1739-84-0: NI4838854 LD50/LC50:
Not available.
Carcinogenicity:
1,2-Dimethylimidazole - 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
Shipping Name: CORROSIVE SOLID, N.O.S.*
Hazard Class: 8
UN Number: 1759
Packing Group: II
IMO
Shipping Name: CORROSIVE SOLID, N.O.S.
Hazard Class: 8
UN Number: 1759
Packing Group: II
RID/ADR
Shipping Name: CORROSIVE SOLID, N.O.S.
Hazard Class: 8
UN Number: 1759
Packing group: II
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 24 Avoid contact with skin.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
WGK (Water Danger/Protection)
CAS# 1739-84-0: No information available.
Canada
CAS# 1739-84-0 is listed on Canada's DSL List.
CAS# 1739-84-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1739-84-0 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

分子结构数据

1、   摩尔折射率：29.67

2、   摩尔体积（m3/mol）：97.7

3、   等张比容（90.2K）：231.4

4、   表面张力（dyne/cm）：31.3

5、   介电常数（F/m）：无可用

6、   极化率（10-24cm3）：11.76

计算化学数据

1.疏水参数计算参考值（XlogP）:0.4

2.氢键供体数量:0

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:无

6.拓扑分子极性表面积17.8

7.重原子数量:7

8.表面电荷:0

9.复杂度:63.1

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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