1-甲基-2-硫基-1H-咪唑-5-羧酸甲酯

  • 基本信息
  • 物化性质
  • 安全信息
  • MSDS
  • 海关数据
  • 结构与计算化学
  • 上游产品
  • 下游产品

1-甲基-2-硫基-1H-咪唑-5-羧酸甲酯 基本信息

中文名称:
1-甲基-2-硫基-1H-咪唑-5-羧酸甲酯 
中文别名:
1-甲基-2-硫基-1H-咪唑-5-羧酸甲酯;
2-疏基-1-甲基-1H-咪唑-5-甲酸甲酯;
1-甲基-2-巯基O-1H-咪唑-5-羧酸甲酯 
英文名称:
1H-Imidazole-4-carboxylicacid, 2,3-dihydro-3-methyl-2-thioxo-, methyl ester
英文别名:
Methyl 1-methyl-2-mercapto-1H-imidazole-5-carboxylate;
methyl 3-methyl-2-sulfanylidene-1H-imidazole-4-carboxylate 
CAS No.:
68892-07-9
分 子 式:
C6H8N2O2S
分 子 量:
172.2
精确分子量:
172.03100
PSA:
82.92000
EINECS:
272-595-7
InChI:
InChI=1/C6H8N2O2S/c1-8-4(5(9)10-2)3-7-6(8)11/h3H,1-2H3,(H,7,11)
分子结构式:
SDS:
查看

1-甲基-2-硫基-1H-咪唑-5-羧酸甲酯 物化性质

密度:
1.36g/cm3
熔点:
188ºC
沸点:
240.6ºC at 760 mmHg
闪点:
99.3ºC
折射率:
1.616

1-甲基-2-硫基-1H-咪唑-5-羧酸甲酯 安全信息

海关代码:
2933290090
安全说明:
S24/25

1-甲基-2-硫基-1H-咪唑-5-羧酸甲酯 MSDS

Name: Methyl 2-mercapto-1-methyl-1H-imidazole-5-carboxylate 97% Material Safety Data Sheet
Synonym:
CAS: 68892-07-9
Section 1 - Chemical Product   MSDS Name:Methyl 2-mercapto-1-methyl-1H-imidazole-5-carboxylate 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
68892-07-9 Methyl 2-mercapto-1-methyl-1H-imidazol 97% 272-595-7
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Not available.
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. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
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.
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.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 68892-07-9: Personal Protective Equipment Eyes: Not available.
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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 189 - 191 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C6H8N2O2S
Molecular Weight: 172.2

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
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# 68892-07-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 2-mercapto-1-methyl-1H-imidazole-5-carboxylate - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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# 68892-07-9: No information available.
Canada
CAS# 68892-07-9 is listed on Canada's NDSL List.
CAS# 68892-07-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 68892-07-9 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

1-甲基-2-硫基-1H-咪唑-5-羧酸甲酯 海关数据

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%

1-甲基-2-硫基-1H-咪唑-5-羧酸甲酯 分子结构与计算化学数据

计算化学数据

1.疏水参数计算参考值(XlogP):0

2.氢键供体数量:1

3.氢键受体数量:3

4.可旋转化学键数量:2

5.互变异构体数量:4

6.拓扑分子极性表面积:73.7

7.重原子数量:11

8.表面电荷:0

9.复杂度:237

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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