2-甲基-5-硝基咪唑

2-甲基-5-硝基咪唑 基本信息
CAS号 88054-22-2 分子式 C4H5N3O2
分子量 127.10100 精确质量  127.03800
PSA  74.50000 LogP  1.14950

基本信息 展开↓

CAS号:
88054-22-2
分子式:
C4H5N3O2
分子量:
127.10100
中文名称:
2-甲基-5-硝基咪唑
英文名称:
2-Methyl-5-nitroimidazole
中文别名:
2-甲基-5-硝基咪唑;
1-(piperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;
(4R)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-hydroxy-L-proline;
Fmoc-trans-4-hydroxy-L-proline;
Fmoc-L-Hydroxyproline;
fmoc-L-4-hydroxyproline;
1-Butanaminium, N,N,N-tributyl-, fluoride, trihydrate;
Tetrabutylammoniumfluoridetrihydrate;
Tetra Butyl Ammonium Fluoride Trihydrate;
TBAF 3H2O;
(2S)-tetrahydrofuran-2-carboxylate;
(R)-tetrahydrofuran-2-carboxylic acid;
emadine;
1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole di[(2E)-but-2-enedioate];
Emedastine Difumarate;
BOC-PIP(4-NH2);
tert-butyl 4-aminopiperidine-1-carboxylate;
4-Amino-N-Boc-piperidine;
1-(tert-butoxycarbonyl)piperidin-4-aminium;
N-tert-Butoxycarbonyl-4-aminopiperidine;
N-Boc-4-Amino Piperidine;
N-Boc-4-amino-piperidine;
1-Boc-aminopiperidine;
N-Boc-4-piperidineamine
英文别名:
2-Methyl-5-nitroimidazole;
2-Methyl-5-nitro Imidazole;
(4R)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-hydroxy-L-proline;
Fmoc-trans-4-hydroxy-L-proline;
Fmoc-L-Hydroxyproline;
fmoc-L-4-hydroxyproline;
1-Butanaminium, N,N,N-tributyl-, fluoride, trihydrate;
Tetrabutylammoniumfluoridetrihydrate;
Tetra Butyl Ammonium Fluoride Trihydrate;
TBAF 3H2O;
(2S)-tetrahydrofuran-2-carboxylate;
(R)-tetrahydrofuran-2-carboxylic acid;
emadine;
1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole di[(2E)-but-2-enedioate];
Emedastine Difumarate;
BOC-PIP(4-NH2);
tert-butyl 4-aminopiperidine-1-carboxylate;
4-Amino-N-Boc-piperidine;
1-(tert-butoxycarbonyl)piperidin-4-aminium;
N-tert-Butoxycarbonyl-4-aminopiperidine;
N-Boc-4-Amino Piperidine;
N-Boc-4-amino-piperidine;
1-Boc-aminopiperidine;
N-Boc-4-piperidineamine
精确分子量/精确质量:
127.03800
极性分子表面积/PSA:
74.50000
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:
MFCD00151322

生产制备方法及用途展开↓

制备方法


用于制备药物甲硝唑和迪美唑。

合成制备方法


 2-甲基咪唑经硝化而得。将硫酸、2-甲基咪唑、硫酸钠先后投入反应锅中,搅拌加热,于150-160滴加硝酸,加毕,继椟反应1h。除温至140以下,加水后用氨水调节pH3.5-4,析出结晶。过滤,水洗至中性,烘干,得2-甲基-5-硝基咪唑。

 

 

用途简介


用途


    用于有机合成。

物化性质展开↓

熔点:
252-254ºC
沸点:
0ºC
闪点:
0ºC
存储条件/存储方法:

 

密闭于0-6 ºC阴凉干燥环境中

稳定性相关:

 

遵照规定使用和储存则不会分解。

其它信息:

1.       性状:晶体

2.       密度(g/mL,25/4):无可用

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):252-254

5.       沸点(ºC,常压):无可用

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:无可用

8.       闪点(ºC):0

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性:无可用

安全信息展开↓

海关代码:
2933290090
安全说明:
S24/25
安全标志:
S24/25:防止皮肤和眼睛接触。

毒理性展开↓

生态数据:

 

该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓

Name: 2-Methyl-5-nitroimidazole 99% Material Safety Data Sheet
Synonym: None listed
CAS: 88054-22-2
Section 1 - Chemical Product   MSDS Name:2-Methyl-5-nitroimidazole 99% Material Safety Data Sheet
Synonym:None listed

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
88054-22-2 2-Methyl-5-nitroimidazole 99 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.
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: Immediately 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 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. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. 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.

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# 88054-22-2: 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: Solid
Color: beige
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 252.00 - 254.00 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: C4H5N3O2
Molecular Weight: 127.10

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, nitrogen.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 88054-22-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Methyl-5-nitroimidazole - 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# 88054-22-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 88054-22-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 88054-22-2 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:2933290090

概述:
2933290090. 其他结构含非稠合咪唑环的化合物. 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:
2933290090. other compounds containing an unfused imidazole ring (whether or not hydrogenated) in the structure. 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↓

分子结构数据


1、   摩尔折射率:30.14

2、   摩尔体积(m3/mol):89.0

3、   等张比容(90.2K):254.1

4、   表面张力(dyne/cm):66.2

5、   极化率10-24cm3):11.95

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