2,4-二硝基苯甲腈

2,4-二硝基苯甲腈 基本信息
CAS号 4110-33-2 分子式 C7H3N3O4
分子量 193.11600 精确质量  193.01200
PSA  115.43000 LogP  2.42108

基本信息 展开↓

CAS号:
4110-33-2
3D弹球模型:
立即前往扯扯看
分子式:
C7H3N3O4
分子量:
193.11600
中文名称:
2,4-二硝基苯甲腈
英文名称:
2,4-dinitrobenzonitrile
中文别名:
2,4-二硝基苯甲腈
英文别名:
2,4-dinitrobenzonitrile;
2,4-Dinitro-benzonitril;
OR5158;
o,p-diNO2PhCN;
2,4-dinitro-benzonitrile
精确分子量/精确质量:
193.01200
极性分子表面积/PSA:
115.43000
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:
MFCD00465665
PubChem:
24874638
InChI:
The Key: KCUDEOWPXBMDJE-UHFFFAOYSA-N

物化性质展开↓

密度:
1.55g/cm3
熔点:
100-103ºC(lit.)
沸点:
395.1ºC at 760 mmHg
闪点:
55 °F
折射率:
1.615
存储条件/存储方法:

密闭,阴凉干燥处保存
确保有良好的通风或排气装置

稳定性相关:

避免强氧化剂
避免光,明火

其它信息:

1.       性状:固体

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):100-103

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,11mmHg):未确定

7.       折射率(n20/D):未确定

8.       闪点(ºC):12.8

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,20ºC):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:
2926909090
危险类别码:
11-20/21/22
安全说明:
16-36
安全标志:
S16:远离火源。
S36:穿戴合适的防护服装。
危险标志:
F,Xn

合成路线查看所有的合成路线

  • 90535-55-0

    2H-1,4-噻嗪,5-(1-甲基乙基)-,1,1-二氧化

  • ~96%

  • 4110-33-2

    2,4-二硝基苯甲腈

  • 1426689-52-2

    1426689-52-2

  • ~96%

  • 4110-33-2

    2,4-二硝基苯甲腈

  • +

  • 1548-61-4

    2-三氟甲基-4-硝基苯酚

  • 1426689-51-1

    (E)-2,4-dinitrobenzaldehyde O-(2-methyl-4-nitrophenyl) oxime

  • ~96%

  • 99-53-6

    2-甲基-4-硝基苯酚

  • +

  • 4110-33-2

    2,4-二硝基苯甲腈

MSDS 展开↓


Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
  Product identifiers
    Product name        : 2,4-Dinitrobenzonitrile    
    CAS-No.        : 4110-33-2    
  Relevant identified uses of the substance or mixture and uses advised against
    Identified uses        : Laboratory chemicals, Manufacture of substances    
  
  

Section 2. HAZARDS IDENTIFICATION
  Classification of the substance or mixture
  Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
    Flammable solids (Category 1)
    Acute toxicity, Inhalation (Category 4)
    Acute toxicity, Dermal (Category 4)
    Acute toxicity, Oral (Category 4)
  Classification according to EU Directives 67/548/EEC or 1999/45/EC
    Highly flammable. Harmful by inhalation, in contact with skin and if swallowed.
  Label elements
  Labelling according Regulation (EC) No 1272/2008 [CLP]
    Pictogram
    Signal word        Danger    
    Hazard statement(s)
    H228        Flammable solid.    
    H302        Harmful if swallowed.    
    H312        Harmful in contact with skin.    
    H332        Harmful if inhaled.    
    Precautionary statement(s)
    P210        Keep away from heat/sparks/open flames/hot surfaces. - No smoking.    
    P280        Wear protective gloves/ protective clothing.    
    Supplemental Hazard        none    
    Statements
  According to European Directive 67/548/EEC as amended.
    Hazard symbol(s)
    R-phrase(s)
    R11        Highly flammable.    
    R20/21/22        Harmful by inhalation, in contact with skin and if swallowed.    
    S-phrase(s)
    S16        Keep away from sources of ignition - No smoking.    
    S36        Wear suitable protective clothing.    
  Other hazards - none

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substances
    Formula        : C7H4N3O4    
    Molecular Weight        : 194,12 g/mol    
    Component        Concentration    
  2,4-Dinitrobenzonitrile
    CAS-No.        4110-33-2        -    

Section 4. FIRST AID MEASURES
  Description of first aid measures
  General advice
    Consult a physician. Show this safety data sheet to the doctor in attendance.
  If inhaled
    If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
  In case of skin contact
    Wash off with soap and plenty of water. Consult a physician.
  In case of eye contact
    Flush eyes with water as a precaution.
  If swallowed
    Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with
    water. Consult a physician.
  Most important symptoms and effects, both acute and delayed
  Indication of any immediate medical attention and special treatment needed
    no data available

Section 5. FIREFIGHTING MEASURES
  Extinguishing media
  Suitable extinguishing media
    Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
  Special hazards arising from the substance or mixture
    Carbon oxides, nitrogen oxides (NOx)
  Advice for firefighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    Use water spray to cool unopened containers.

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions, protective equipment and emergency procedures
    Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure
    adequate ventilation. Remove all sources of ignition. Evacuate personnel to safe areas. Avoid breathing
    dust.
  Environmental precautions
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
  Methods and materials for containment and cleaning up
    Sweep up and shovel. Contain spillage, and then collect with an electrically protected vacuum cleaner or
    by wet-brushing and place in container for disposal according to local regulations (see section 13). Keep
    in suitable, closed containers for disposal. Contain spillage, pick up with an electrically protected vacuum
    cleaner or by wet-brushing and transfer to a container for disposal according to local regulations (see
    section 13).
  Reference to other sections
    For disposal see section 13.

Section 7. HANDLING AND STORAGE
  Precautions for safe handling
    Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
    Provide appropriate exhaust ventilation at places where dust is formed.Keep away from sources of ignition
    - No smoking.Take measures to prevent the build up of electrostatic charge.
  Conditions for safe storage, including any incompatibilities
    Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
  Specific end uses
    no data available

Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
  Control parameters
  Components with workplace control parameters
  Exposure controls
  Appropriate engineering controls
    Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
    at the end of workday.
  Personal protective equipment
  Eye/face protection
    Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested
    and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
  Skin protection
    Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
    (without touching glove's outer surface) to avoid skin contact with this product. Dispose of
    contaminated gloves after use in accordance with applicable laws and good laboratory practices.
    Wash and dry hands.
    The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
    the standard EN 374 derived from it.
  Body Protection
    Complete suit protecting against chemicals, Flame retardant antistatic protective clothing, The type
    of protective equipment must be selected according to the concentration and amount of the
    dangerous substance at the specific workplace.
  Respiratory protection
    Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
    respirator type N100 (US) or type P3 (EN 143) respirator cartridges as a backup to engineering
    controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use
    respirators and components tested and approved under appropriate government standards such
    as NIOSH (US) or CEN (EU).

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Information on basic physical and chemical properties
    a) Appearance        Form: solid    
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        Melting point/range: 100 - 103 °C - lit.    
    point
    f) Initial boiling point and no data available
    boiling range
    g) Flash point        12,78 °C - closed cup    
    h) Evaporation rate        no data available    
    i) Flammability (solid, gas) The substance or mixture is a flammable solid with the category 1.
    j) Upper/lower        no data available    
    flammability or
    explosive limits
    k) Vapour pressure        no data available    
    l) Vapour density        no data available    
    m) Relative density        no data available    
    n) Water solubility        no data available    
    o) Partition coefficient: n- no data available
    octanol/water
    p) Autoignition        no data available    
    temperature
    q) Decomposition        no data available    
    temperature
    r) Viscosity        no data available    
    s) Explosive properties        no data available    
    t) Oxidizing properties        no data available    
  Other safety information
    no data available

Section 10. STABILITY AND REACTIVITY
  Reactivity
    no data available
  Chemical stability
    no data available
  Possibility of hazardous reactions
    no data available
  Conditions to avoid
    Heat, flames and sparks. Extremes of temperature and direct sunlight.
  Incompatible materials
    Strong oxidizing agents
  Hazardous decomposition products
    Other decomposition products - no data available

Section 11. TOXICOLOGICAL INFORMATION
  Information on toxicological effects
  Acute toxicity
    no data available
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitization
    no data available
  Germ cell mutagenicity
    no data available
  Carcinogenicity
    IARC:        No component of this product present at levels greater than or equal to 0.1% is identified as    
    probable, possible or confirmed human carcinogen by IARC.
  Reproductive toxicity
    no data available
  Specific target organ toxicity - single exposure
    no data available
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Potential health effects
  Inhalation        Harmful if inhaled. May cause respiratory tract irritation.    
  Ingestion        Harmful if swallowed.    
  Skin        Harmful if absorbed through skin. May cause skin irritation.    
  Eyes        May cause eye irritation.    
  Additional Information
    RTECS: Not available

Section 12. ECOLOGICAL INFORMATION
  Toxicity
    no data available
  Persistence and degradability
    no data available
  Bioaccumulative potential
    no data available
  Mobility in soil
    no data available
  Results of PBT and vPvB assessment
    no data available
  Other adverse effects
    no data available

Section 13. DISPOSAL CONSIDERATIONS
  Waste treatment methods
  Product
    Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting
    as this material is highly flammable. Offer surplus and non-recyclable solutions to a licensed disposal
    company. Contact a licensed professional waste disposal service to dispose of this material.
  Contaminated packaging
    Dispose of as unused product.

Section 14. TRANSPORT INFORMATION
  UN number
    ADR/RID: 1325        IMDG: 1325        IATA: 1325    
  UN proper shipping name
    ADR/RID: FLAMMABLE SOLID, ORGANIC, N.O.S. (2,4-Dinitrobenzonitrile)
    IMDG: FLAMMABLE SOLID, ORGANIC, N.O.S. (2,4-Dinitrobenzonitrile)
    IATA:        Flammable solid, organic, n.o.s. (2,4-Dinitrobenzonitrile)    
  Transport hazard class(es)
    ADR/RID: 4.1        IMDG: 4.1        IATA: 4.1    
  Packaging group
    ADR/RID: II        IMDG: II        IATA: II    
  Environmental hazards
    ADR/RID: no        IMDG Marine pollutant: no        IATA: no    
  Special precautions for user
    no data available



SECTION 15 - REGULATORY INFORMATION
N/A


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2926909090

概述:
2926909090 其他腈基化合物. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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):无

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:0

5.互变异构体数量:无

6.拓扑分子极性表面积115

7.重原子数量:14

8.表面电荷:0

9.复杂度:296

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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