甲基 2,2,4-三甲基戊酸酯

甲基 2,2,4-三甲基戊酸酯 基本信息
CAS号 71100-56-6 分子式 C10H9N3O4S
分子量 267.26100 精确质量  267.03100
PSA  106.16000 LogP  2.94070

基本信息 展开↓

CAS号:
71100-56-6
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分子式:
C10H9N3O4S
分子量:
267.26100
中文名称:
甲基 2,2,4-三甲基戊酸酯
英文名称:
1-(4-methylphenyl)sulfonyl-4-nitroimidazole
中文别名:
甲基 2,2,4-三甲基戊酸酯
英文别名:
1-(4-methylphenyl)sulfonyl-4-nitroimidazole;
1-tosyl-4-nitroimidazole
精确分子量/精确质量:
267.03100
极性分子表面积/PSA:
106.16000
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。
InChI:
The Key: PDGRCWHRWSOPKZ-UHFFFAOYSA-N

物化性质展开↓

密度:
1.51g/cm3
沸点:
494.1ºC at 760 mmHg
闪点:
252.6ºC
折射率:
1.665

合成路线查看所有的合成路线

  • 3034-38-6

    4-硝基咪唑

  • +

  • 98-59-9

    对甲苯磺酰氯

  • ~88%

  • 71100-56-6

    甲基 2,2,4-三甲基戊酸酯

  • 126401-72-7

    126401-72-7

  • ~63%

  • 71100-56-6

    甲基 2,2,4-三甲基戊酸酯

MSDS 展开↓

    Version 1.2
    Regulation (EC) No 1907/2006

    1 - Product and Company Information

    Product Name        4-NITRO-1-(P-TOSYL)IMIDAZOLE - 50 MG    

    2 - Hazards Identification

    3 - Composition/Information on Ingredients

    Product Name        CAS #        EC no        Annex I    
    Index Number
    1-(TOLUENE-4-SULFONYL)-4-NITROIMID 71100-56-6 None        None    
    AZOLE
    Formula        C10H9N3O4S    
    Molecular Weight 267,3000 AMU

    4 - First Aid Measures

    5 - Fire Fighting Measures

    EXTINGUISHING MEDIA
    Suitable: Water spray. Carbon dioxide, dry chemical powder, or
    appropriate foam.
    SPECIAL PROTECTIVE EQUIPMENT FOR FIREFIGHTERS
    Wear self-contained breathing apparatus and protective clothing
    to prevent contact with skin and eyes.

    6 - Accidental Release Measures

    METHODS FOR CLEANING UP
    Place in appropriate container. Avoid raising dust. Wash spill
    site with soap solution. Flush spill area with copious amounts
    of water.

    7 - Handling and Storage

    ALDRICH        www.molbase.com    
    8 - Exposure Controls / Personal Protection

    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 from nuisance levels of dusts are desired, use type N95
    (US) or type P1 (EN 143) dust masks.
    Eye Protection: Chemical safety goggles.

    9 - Physical and Chemical Properties

    Appearance        Color: Faintly beige    
    Form: Fine crystals
    Property        Value        At Temperature or Pressure    
    pH N/A
    BP/BP Range        N/A    
    MP/MP Range        166,000 °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    
    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

    HAZARDOUS DECOMPOSITION PRODUCTS
    Hazardous Decomposition Products: When heated to decomposition it
    may emit: Carbon monoxide, Carbon dioxide, Sulfur oxides, Nitrogen
    oxides.
    HAZARDOUS EXOTHERMIC REACTIONS
    Hazardous Exothermic Reactions: Will not occur

    11 - Toxicological Information

    12 - Ecological Information

    No data available.

    13 - Disposal Considerations

    ALDRICH        www.molbase.com    
    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
    UN#: 2206
    Class: 6.1
    PG: II
    Proper Shipping Name: Isocyanate solution, toxic,
    n.o.s.
    IMDG
    UN#: 2206
    Class: 6.1
    PG: II
    Proper Shipping Name: Isocyanates, toxic, n.o.s.
    Marine Pollutant: No
    Severe Marine Pollutant: No
    Technical Name: Required
    IATA
    UN#: 2206
    Class: 6.1
    PG: II
    Proper Shipping Name: Isocyanates, toxic, n.o.s.
    Inhalation Packing Group I: No
    Technical Name: Required

    15 - Regulatory Information

    Caution: Substance not yet fully tested (EU).
    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

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):1.8

2.氢键供体数量:0

3.氢键受体数量:5

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积:106

7.重原子数量:18

8.表面电荷:0

9.复杂度:406

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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