2,5-二乙基硝基苯

2,5-二乙基硝基苯 基本信息
CAS号 119-23-3 分子式 C10H13NO4
分子量 211.21500 精确质量  211.08400
PSA  64.28000 LogP  2.91540

基本信息 展开↓

CAS号:
119-23-3
3D弹球模型:
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分子式:
C10H13NO4
分子量:
211.21500
中文名称:
2,5-二乙基硝基苯
英文名称:
1,4-Diethoxy-2-nitrobenzene
中文别名:
2,5-二乙基硝基苯;
2,5-二乙氧基硝基苯;
1,4-二乙氧基-2-硝基苯
英文别名:
1,4-Diethoxy-2-nitrobenzene;
2,5-Diethoxynitrobenzene;
1,4-Diethoxy-2-nitro-benzene;
1,4-DIETHOXY-2-NITROBENZENE
精确分子量/精确质量:
211.08400
极性分子表面积/PSA:
64.28000
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:
MFCD00007100
EINECS:
204-308-8
InChI:
The Key: AUCRWWWSFGZHBK-UHFFFAOYSA-N

物化性质展开↓

密度:
1.158g/cm3
熔点:
48-51 °C(lit.)
沸点:
169 °C13 mm Hg(lit.)
闪点:
>230 °F
折射率:
1.52
蒸汽压:
0.0011mmHg at 25°C
其它信息:

1.      性状:未确定

2.      密度(g/mL,25):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):48-51

5.      沸点(ºC,常压):未确定

6.      沸点(ºC, 13mmHg):169 

7.      折射率: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,ºC):未确定

12.   饱和蒸气压(kPa, 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(KPa):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↓

WGK_Germany:
2
德国有关水污染物质的分类清单
危险类别码:
36/37/38
安全说明:
S26-S37/39
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
:
危险标志:
Xi: Irritant;

合成路线查看所有的合成路线

  • 75-09-2

    二氯甲烷

  • +

  • 122-95-2

    对二乙氧基苯

  • 119-23-3

    2,5-二乙基硝基苯

  • +

  • 52196-74-4

    2-氯-1,4-二乙氧基苯

  • 123-31-9

    1,4-苯二酚

  • 119-23-3

    2,5-二乙基硝基苯

  • 122-95-2

    对二乙氧基苯

  • 119-23-3

    2,5-二乙基硝基苯

化学图谱

  1. 2,5-二乙基硝基苯红外图谱(IR1)

  2. 2,5-二乙基硝基苯红外图谱(IR2)

  3. 2,5-二乙基硝基苯质谱(MS)

  4. 2,5-二乙基硝基苯核磁图(13CNMR)

  5. 2,5-二乙基硝基苯Raman光谱

  6. 2,5-二乙基硝基苯核磁图(1HNMR)

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MSDS 展开↓


Section I.Chemical Product and Company Identification
    Chemical Name 1,4-Diethoxy-2-nitrobenzene
    Portland OR
    Nitrohydroquinone Diethyl Ether
    Synonym
    NO2C6H3(OC2H5)2
    Chemical Formula
    CAS Number        119-23-3    

Section II.        Composition and Information on Ingredients    
    Chemical Name        CAS Number Percent (%)        TLV/PEL        Toxicology Data    
    1,4-Diethoxy-2-nitrobenzene        119-23-3        ---------- Not available.        Not available.    

Section III. Hazards Identification
    Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system. Inflammation of the
    Acute Health Effects
    eye is characterized by redness, watering, and itching. Skin inflammation is characterized by itching, scaling, reddening,
    or, occasionally, blistering.
    Follow safe industrial hygiene practices and always wear proper protective equipment when handling this compound.
    CARCINOGENIC EFFECTS : Not available.
    Chronic Health Effects
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.

Section IV.        First Aid Measures    
    Eye Contact        Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at least 15    
    minutes. Get medical attention.
    Skin Contact        In case of contact, immediately flush skin with plenty of water. Remove contaminated clothing and shoes. Wash clothing    
    before reuse. Thoroughly clean shoes before reuse. Get medical attention.
    If the victim is not breathing, perform mouth-to-mouth resuscitation. Loosen tight clothing such as a collar, tie, belt or
    Inhalation
    waistband. If breathing is difficult, oxygen can be administered. Seek medical attention if respiration problems do not
    improve.
    Ingestion        INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat.    
    Loosen tight clothing such as a collar, tie, belt or waistband. If the victim is not breathing, perform mouth-to-mouth
    resuscitation. Examine the lips and mouth to ascertain whether the tissues are damaged, a possible indication that the
    toxic material was ingested; the absence of such signs, however, is not conclusive.

Section V.        Fire and Explosion Data    
    Not available.
    May be combustible at high temperature.        Auto-Ignition    
    Flammability
    Flash Points        Flammable Limits        Not available.    
    113°C (235.4°F).
    Combustion Products        These products are toxic carbon oxides (CO, CO2), nitrogen oxides (NO, NO2).    
    Fire Hazards
    Not available.
    Risks of explosion of the product in presence of mechanical impact: Not available.
    Explosion Hazards
    Risks of explosion of the product in presence of static discharge: Not available.
    Fire Fighting Media        SMALL FIRE: Use DRY chemical powder.    
    and Instructions        LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.    
    Consult with local fire authorities before attempting large scale fire-fighting operations.
    Continued on Next Page
    1,4-Diethoxy-2-nitrobenzene

Section VI.        Accidental Release Measures    
    Spill Cleanup        Irritating material.    
    Use a shovel to put the material into a convenient waste disposal container. Finish cleaning the spill by rinsing any
    Instructions
    contaminated surfaces with copious amounts of water. Consult federal, state, and/or local authorities for assistance on
    disposal.

Section VII. Handling and Storage
    Handling and Storage        IRRITANT. Keep away from heat. Mechanical exhaust required. When not in use, tightly seal the container and store in    
    a dry, cool place. Avoid excessive heat and light. Do not breathe dust.
    Information
    Always store away from incompatible compounds such as oxidizing agents, alkalis (bases).

Section VIII. Exposure Controls/Personal Protection
    Engineering Controls        Use process enclosures, local exhaust ventilation, or other engineering controls to keep airborne levels below    
    recommended exposure limits. If user operations generate dust, fume or mist, use ventilation to keep exposure to
    airborne contaminants below the exposure limit.
    Personal Protection        Splash goggles. Lab coat. Dust respirator. Boots. Gloves. Suggested protective clothing might not be sufficient; consult    
    a specialist BEFORE handling this product. Be sure to use a MSHA/NIOSH approved respirator or equivalent.
    Exposure Limits        Not available.    

Section IX. Physical and Chemical Properties
    Physical state @ 20°C        Solid. (Yellow Crystalline Powder.)        Solubility        Not available.    
    Not available.
    Specific Gravity
    Molecular Weight        211.21        Partition Coefficient        Not available.    
    Boiling Point        169°C (336.2°F) @ 13 mmHg        Vapor Pressure        Not applicable.    
    Melting Point        48 to 51°C (118.4 to 123.8°F)        Vapor Density        Not available.    
    Not available.        Volatility        Not available.    
    Refractive Index
    Not available.
    Critical Temperature        Not available.        Odor    
    Not available.        Not available.    
    Viscosity        Taste    

Section X.        Stability and Reactivity Data    

This material is stable if stored under proper conditions. (See Section VII for instructions)
    Stability
    Conditions of Instability
    Avoid excessive heat and light.
    Incompatibilities
    Reactive with strong oxidizing agents, strong alkalis (bases).

Section XI. Toxicological Information
    RTECS Number        Not available.    
    Routes of Exposure        Eye Contact. Ingestion. Inhalation.    
    Not available.
    Toxicity Data
    Chronic Toxic Effects        CARCINOGENIC EFFECTS : Not available.    
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.
    Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system. Inflammation of the
    Acute Toxic Effects
    eye is characterized by redness, watering, and itching. Skin inflammation is characterized by itching, scaling, reddening,
    or, occasionally, blistering.
    Follow safe industrial hygiene practices and always wear proper protective equipment when handling this compound.
    Continued on Next Page
    1,4-Diethoxy-2-nitrobenzene

Section XII.        Ecological Information    
    Ecotoxicity        Not available.    
    Not available.
    Environmental Fate

Section XIII. Disposal Considerations
    Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a
    Waste Disposal
    combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all
    federal, state and local regulations when disposing of the substance.

Section XIV. Transport Information
    DOT Classification        Not a DOT controlled material (United States).    
    Not applicable.
    PIN Number
    Proper Shipping Name
    Not applicable.
    Packing Group (PG)        Not applicable.    
    DOT Pictograms

Section XV. Other Regulatory Information and Pictograms
    TSCA Chemical Inventory        This compound is ON the EPA Toxic Substances Control Act (TSCA) inventory list.    
    (EPA)
    WHMIS Classification        Not controlled under WHMIS (Canada).    
    On NDSL
    (Canada)
    EINECS Number (EEC)        204-308-8    
    EEC Risk Statements
    R36/37/38- Irritating to eyes, respiratory system and skin.


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


五、分子性质数据:

1   摩尔折射率:55.42

2   摩尔体积(m3/mol):182.2

3   等张比容(90.2K):455.6

4   表面张力(dyne/cm):39.0

5   极化率(10-24cm3):21.97

计算化学数据


1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:0

3.氢键受体数量:4

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积64.3

7.重原子数量:15

8.表面电荷:0

9.复杂度:204

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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