2,5,6-三甲基苯并咪唑

2,5,6-三甲基苯并咪唑 基本信息
CAS号 3363-56-2 分子式 C10H12N2
分子量 160.21600 精确质量  160.10000
PSA  28.68000 LogP  2.48810

基本信息 展开↓

CAS号:
3363-56-2
3D弹球模型:
立即前往扯扯看
分子式:
C10H12N2
分子量:
160.21600
中文名称:
2,5,6-三甲基苯并咪唑
英文名称:
2,5,6-trimethyl-1H-benzimidazole
中文别名:
2,5,6-三甲基苯并咪唑
英文别名:
2,5,6-trimethyl-1H-benzimidazole;
2,5,6-dimethylbenzimidazole;
2,5,6-trimethyl benzimidazole;
2,5,6-trimethyl-1H-benzoimidazole
精确分子量/精确质量:
160.10000
极性分子表面积/PSA:
28.68000
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:
MFCD00005600
EINECS:
222-130-9
PubChem:
24900451
InChI:
The Key: AFNRMRFWCAJQGP-UHFFFAOYSA-N

物化性质展开↓

密度:
1.113g/cm3
熔点:
239-240 °C(lit.)
沸点:
367.5ºC at 760mmHg
闪点:
194.8ºC
折射率:
1.628
存储条件/存储方法:

密闭,阴凉干燥处保存

稳定性相关:

常温常压下稳定

其它信息:

1.       性状:未确定

2.       密度(g/mL at 25°C:未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):239-240

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,760mmHg):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(mmHg,37ºC):未确定

12.    饱和蒸气压(kPa,114.4 ºC):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(MPa):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
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R20/21/22
安全说明:
S36-S24/25
危险标志:
Xn: Harmful;

合成路线查看所有的合成路线

  • 5396-89-4

    乙酰丙酮苄酯

  • +

  • 3171-45-7

    4,5-二甲基-1,2-苯二胺

  • ~96%

  • 3363-56-2

    2,5,6-三甲基苯并咪唑

  • 3171-45-7

    4,5-二甲基-1,2-苯二胺

  • +

  • 121-44-8

    三乙胺

  • ~95%

  • 3363-56-2

    2,5,6-三甲基苯并咪唑

  • 78-39-7

    原乙酸三乙酯

  • +

  • 3171-45-7

    4,5-二甲基-1,2-苯二胺

  • ~95%

  • 3363-56-2

    2,5,6-三甲基苯并咪唑

化学图谱

  1. 2,5,6-三甲基苯并咪唑红外图谱(IR1)

  2. 2,5,6-三甲基苯并咪唑红外图谱(IR2)

  3. 2,5,6-三甲基苯并咪唑质谱(MS)

  4. 2,5,6-三甲基苯并咪唑核磁图(13CNMR)

  5. 2,5,6-三甲基苯并咪唑核磁图(1HNMR)

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MSDS 展开↓

    Version 1.2
    Regulation (EC) No 1907/2006

    1 - Product and Company Information

    Product Name        2,5,6-TRIMETHYLBENZIMIDAZOLE, 96%    

    2 - Hazards Identification

    3 - Composition/Information on Ingredients

    Product Name        CAS #        EC no        Annex I    
    Index Number
    2,5,6-TRIMETHYLBENZIMIDAZOLE, 97% 3363-56-2 222-130-9 None
    Formula        C10H12N2    
    Molecular Weight 160,2200 AMU

    4 - First Aid Measures

    AFTER INHALATION
    If inhaled, remove to fresh air. If not breathing give
    artificial respiration. If breathing is difficult, give oxygen.
    AFTER SKIN CONTACT
    In case of contact, immediately wash skin with soap and copious
    amounts of water.
    AFTER EYE CONTACT
    In case of contact, immediately flush eyes with copious amounts
    of water for at least 15 minutes.
    AFTER INGESTION
    If swallowed, wash out mouth with water provided person is
    conscious. Call a physician.

    5 - Fire Fighting Measures

    EXTINGUISHING MEDIA
    Suitable: Water spray. Carbon dioxide, dry chemical powder, or
    appropriate foam.
    ALDRICH        www.molbase.com    
    SPECIAL RISKS
    Specific Hazard(s): Emits toxic fumes under fire conditions.
    SPECIAL PROTECTIVE EQUIPMENT FOR FIREFIGHTERS
    Wear self-contained breathing apparatus and protective clothing
    to prevent contact with skin and eyes.

    6 - Accidental Release Measures

    PROCEDURE(S) OF PERSONAL PRECAUTION(S)
    Wear respirator, chemical safety goggles, rubber boots, and
    heavy rubber gloves.
    METHODS FOR CLEANING UP
    Sweep up, place in a bag and hold for waste disposal. Avoid
    raising dust. Ventilate area and wash spill site after material
    pickup is complete.

    7 - Handling and Storage

    HANDLING
    Directions for Safe Handling: Avoid inhalation. Avoid contact
    with eyes, skin, and clothing. Avoid prolonged or repeated
    exposure.
    STORAGE
    Conditions of Storage: Keep tightly closed. Store in a cool dry
    place.

    8 - Exposure Controls / Personal Protection

    ENGINEERING CONTROLS
    Safety shower and eye bath. Mechanical exhaust required.
    GENERAL HYGIENE MEASURES
    Wash thoroughly after handling. Wash contaminated clothing before
    reuse.
    PERSONAL PROTECTIVE EQUIPMENT
    Respiratory Protection: Use respirators and components tested and
    approved under appropriate government standards such as NIOSH (US)
    or CEN (EU). Respiratory protection is not required. Where
    protection is desired, use multi-purpose combination (US) or type
    ABEK (EN 14387) respirator cartridges.
    Hand Protection: Compatible chemical-resistant gloves.
    Eye Protection: Chemical safety goggles.

    9 - Physical and Chemical Properties

    pH N/A
    BP/BP Range        N/A    
    MP/MP Range        239,000. - 240,000 °    
    C.
    Flash Point        N/A    
    Flammability        N/A    
    Autoignition Temp        N/A    
    Oxidizing Properties N/A
    Explosive Properties N/A
    Explosion Limits        N/A    
    Vapor Pressure        N/A    
    ALDRICH        www.molbase.com    
    Partition Coefficient N/A
    Viscosity        N/A    
    Vapor Density        N/A    
    Saturated Vapor Conc. N/A
    Evaporation Rate        N/A    
    Bulk Density        N/A    
    Decomposition Temp.        N/A    
    Solvent Content        N/A    
    Water Content        N/A    
    Surface Tension        N/A    
    Conductivity        N/A    
    Miscellaneous Data        N/A    
    Solubility        N/A    

    10 - Stability and Reactivity

    STABILITY
    Materials to Avoid: Strong oxidizing agents.
    HAZARDOUS DECOMPOSITION PRODUCTS
    Hazardous Decomposition Products: Carbon monoxide, Carbon dioxide,
    Nitrogen oxides.

    11 - Toxicological Information

    SIGNS AND SYMPTOMS OF EXPOSURE
    To the best of our knowledge, the chemical, physical, and
    toxicological properties have not been thoroughly investigated.
    ROUTE OF EXPOSURE
    Skin Contact: May cause skin irritation.
    Eye Contact: May cause eye irritation.
    Multiple Routes: May be harmful by inhalation, ingestion, or
    skin absorption.

    12 - Ecological Information

    No data available.

    13 - Disposal Considerations

    SUBSTANCE DISPOSAL
    Dissolve or mix the material with a combustible solvent and burn
    in a chemical incinerator equipped with an afterburner and
    scrubber. Observe all federal, state, and local environmental
    regulations.

    14 - Transport Information

    RID/ADR
    Non-hazardous for road transport.
    IMDG
    Non-hazardous for sea transport.
    IATA
    Non-hazardous for air transport.

    15 - Regulatory Information

    ALDRICH        www.molbase.com    
    COUNTRY SPECIFIC INFORMATION
    Germany
    WGK: 3
    Self-Classification

    16 - Other Information

    WARRANTY
    The above information is believed to be correct but does not
    purport to be all inclusive and shall be used only as a guide. The
    information in this document is based on the present state of our
    knowledge and is applicable to the product with regard to
    appropriate safety precautions. It does not represent any
    guarantee of the properties of the product. Inc.,
    shall not be held liable for any damage resulting from handling or
    from contact with the above product. See reverse side of invoice
    or packing slip for additional terms and conditions of sale.
    Copyright 2010 Co. License granted to make
    unlimitedpaper copies for internal use only.
    DISCLAIMER
    For R&D use only. Not for drug, household or other uses.
    ALDRICH        www.molbase.com    


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↓

分子结构数据


1、   摩尔折射率:51.09

2、   摩尔体积(m3/mol):143.9

3、   等张比容(90.2K):377.7

4、   表面张力(dyne/cm):47.4

5、   介电常数(F/m):无可用

6、   偶极距(D):无可用

7、   极化率(10-24cm3):20.25

计算化学数据


1.疏水参数计算参考值(XlogP):2.6

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:无

6.拓扑分子极性表面积28.7

7.重原子数量:12

8.表面电荷:0

9.复杂度:169

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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