2,4-二硝基苯腙异戊醛

2,4-二硝基苯腙异戊醛 基本信息
CAS号 2256-01-1 分子式 C11H14N4O4
分子量 266.25300 精确质量  266.10200
PSA  116.03000 LogP  4.06620

基本信息 展开↓

CAS号:
2256-01-1
3D弹球模型:
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分子式:
C11H14N4O4
分子量:
266.25300
中文名称:
2,4-二硝基苯腙异戊醛
英文名称:
N-(3-methylbutylideneamino)-2,4-dinitroaniline
中文别名:
2,4-二硝基苯腙异戊醛;
异戊醛-2,4-二硝基苯腙;
异戊醛-DNPH;
异戊醛2,4-二硝基苯腙
英文别名:
N-(3-methylbutylideneamino)-2,4-dinitroaniline;
(2,4-dinitrophenyl)hydrazone;
Butanal,3-methyl-,2-(2,4-dinitrophenyl)hydrazone;
Isovaleraldehyde 2,4-Dinitrophenylhydrazone;
3-methylbutanal (2,4-dinitrophenyl)hydrazone;
S0705;
3-methyl-butanal;
I0477;
isovaleraldehyde 2,4-dinitrophenylhydrazone;
Isovaleraldehyd-2,4-dinitrophenylhydrazon;
Isovaleraldehyde-DNPH
精确分子量/精确质量:
266.10200
极性分子表面积/PSA:
116.03000
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:
InChI=1/C11H14N4O4/c1-8(2)5-6-12-13-10-4-3-9(14(16)17)7-11(10)15(18)19/h3-4,6-8,13H,5H2,1-2H3

物化性质展开↓

密度:
1.33g/cm3
熔点:
122-124ºC(lit.)
沸点:
406ºC at 760mmHg
闪点:
199.3ºC
折射率:
1.594
蒸汽压:
8.44E-07mmHg at 25°C
存储条件/存储方法:

 0-6°C储存

其它信息:

1.      性状:未确定

2.      密度(g/L,25ºC):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):122-124

5.      沸点(ºC,常压):未确定

6.      沸点(ºC 0.1mmHg):未确定

7.      折射率nD20):未确定

8.      闪点(ºF未确定

9.      比旋光度():未确定

10.   自燃点或引燃温度(ºC):未确定

11.   蒸气压(Pa,25ºC):未确定

12.   饱和蒸气压(kPa,20ºC):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↓

海关代码:
2928000090
危险类别码:
36/37/38-23/24/25-11-43
安全说明:
26-36-45-27-16-36/37
安全标志:
S16:远离火源。
S27:立刻除去所有污染衣物。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
危险标志:
Xi,T,F

合成路线查看所有的合成路线

  • 4548-78-1

    magnesium,2-methylbutane,bromide

  • 2256-01-1

    2,4-二硝基苯腙异戊醛

  • 91242-94-3

    91242-94-3

  • 2256-01-1

    2,4-二硝基苯腙异戊醛

  • 699020-89-8

    2,4,7-trimethyl-octa-2,4-diene

  • 2256-01-1

    2,4-二硝基苯腙异戊醛

化学图谱

  1. 2,4-二硝基苯腙异戊醛红外图谱(IR1)

  2. 2,4-二硝基苯腙异戊醛红外图谱(IR2)

  3. 2,4-二硝基苯腙异戊醛质谱(MS)

  4. 2,4-二硝基苯腙异戊醛核磁图(13CNMR)

  5. 2,4-二硝基苯腙异戊醛核磁图(1HNMR)

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MSDS 展开↓


Section I.Chemical Product and Company Identification
    Chemical Name        Isovaleraldehyde 2,4-Dinitrophenylhydrazone    
    (1mg/ml as Aldehyde in Ethyl Acetate) [for Offensive Odors Analysis] (1ml*5)
    Portland OR
    Synonym        Not available.    
    Chemical Formula        C11H14N4O4    
    CAS Number        2256-01-1    
    141-78-6 (Ethyl Acetate)

Section II.        Composition and Information on Ingredients    
    Toxicology Data
    Chemical Name        CAS Number Percent (%)        TLV/PEL    
    Isovaleraldehyde 2,4-Dinitrophenylhydrazone        0.11% Not available.        (Ethyl Acetate)    
    2256-01-1
    (1mg/ml as Aldehyde in Ethyl Acetate) [for Offensive Odors Analysis] (1ml*5)
    141-78-6 (Ethyl 99.89% (Ethyl        Rat LD50 (oral) 5620 mg/kg    
    Acetate)        Mouse LD50 (oral) 4100 mg/kg    
    Acetate)
    Rabbit LD50 (oral) 5500 mg/kg
    Rabbit LD50 (dermal) >20 mL/kg
    Rat LC50 (inhalation) 200 gm/m3
    Mouse LC50 (inhalation) 45 gm/m3

Section III. Hazards Identification
    Acute Health Effects        Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system. Inflammation of the    
    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.
    Chronic Health 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.

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.
    Inhalation        If the victim is not breathing, perform mouth-to-mouth resuscitation. Loosen tight clothing such as a collar, tie, belt or    
    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
    427°C (800.6°F) (Ethyl Acetate)
    Auto-Ignition
    Flammability        Flammable.    
    Flammable Limits
    Flash Points        LOWER: 2.2% UPPER: 11.5% (Ethyl    
    -3°C (26.6°F). (Ethyl Acetate)
    Acetate)
    Combustion Products        These products are toxic carbon oxides (CO, CO 2), 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.
    Continued on Next Page
    Isovaleraldehyde 2,4-Dinitrophenylhydrazone
    (1mg/ml as Aldehyde in Ethyl Acetate) [for Offensive Odors Analysis] (1ml*5)
    Fire Fighting Media
    Flammable liquid.
    SMALL FIRE: Use DRY chemical powder.
    and Instructions
    LARGE FIRE: Use alcohol foam, water spray or fog.
    Consult with local fire authorities before attempting large scale fire-fighting operations.

Section VI.        Accidental Release Measures    
    Spill Cleanup        Flammable material. Irritating material.    
    Keep away from heat. Mechanical exhaust required. Stop leak if without risk. Absorb with DRY earth, sand or other
    Instructions
    non-combustible material. DO NOT touch spilled material. Prevent entry into sewers, basements or confined areas; dike
    if needed. Consult federal, state, and/or local authorities for assistance on disposal.

Section VII. Handling and Storage
    Handling and Storage        FLAMMABLE. IRRITANT. Keep away from heat. Mechanical exhaust required. Avoid excessive heat and light. Do not    
    breathe gas/fumes/ vapor/spray.
    Information

Section VIII. Exposure Controls/Personal Protection
    Engineering Controls        Provide exhaust ventilation or other engineering controls to keep the airborne concentrations of vapors below their    
    respective threshold limit value. Ensure that eyewash station and safety shower is proximal to the work-station location.
    Splash goggles. Lab coat. Vapor respirator. Boots. Gloves. Suggested protective clothing might not be sufficient;
    Personal Protection
    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        Liquid.        Solubility    
    (Ethyl Acetate)
    One ml dissolves in 10ml water at 25°;
    0.9 (water=1) (Ethyl Acetate)        more soluble at lower and less soluble at    
    Specific Gravity
    higher temps.
    Miscible with alcohol, acetone, chloroform,
    ether.
    Molecular Weight        Partition Coefficient    
    266.25        Not available.    
    C4H8O2 =88.11 (Ethyl Acetate)
    Boiling Point
    76.5 to 77.5°C (169.7 to 171.5°F) (Ethyl        Vapor Pressure        73 mmHg (@ 20°C) (Ethyl Acetate)    
    Acetate)
    Melting Point        -84°C (-119.2°F) (Ethyl Acetate)        Vapor Density        3.04 (Air = 1) (Ethyl Acetate)    
    1.372 (Ethyl Acetate)        Volatility        Not available.    
    Refractive Index
    Critical Temperature        Odor        Characteristic fruity odor (Ethyl Acetate)    
    Not available.
    Viscosity        Not available.        Taste        Not available.    

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.

Section XI. Toxicological Information
    RTECS Number        AH5425000 (Ethyl Acetate)    
    Routes of Exposure        Eye Contact. Ingestion. Inhalation.    
    (Ethyl Acetate)
    Toxicity Data
    Rat LD50 (oral) 5620 mg/kg
    Mouse LD50 (oral) 4100 mg/kg
    Rabbit LD50 (oral) 5500 mg/kg
    Rabbit LD50 (dermal) >20 mL/kg
    Rat LC50 (inhalation) 200 gm/m3
    Mouse LC50 (inhalation) 45 gm/m3
    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.
    Continued on Next Page
    Isovaleraldehyde 2,4-Dinitrophenylhydrazone
    (1mg/ml as Aldehyde in Ethyl Acetate) [for Offensive Odors Analysis] (1ml*5)
    Acute Toxic Effects        Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system. Inflammation of the    
    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.

Section XII.        Ecological Information    
    Ecotoxicity        Not available.    
    Environmental Fate        soluble at lowe    
    Ethyl acetate's production and use as a pharmaceutic aid, in artificial fruit essences, and as a solvent may result in its
    release to the environment through various waste streams. If released to air, a vapor pressure of 93 mm Hg at 25 deg C
    indicates ethyl acetate will exist solely as a vapor in the ambient atmosphere. Vapor-phase ethyl acetate will be degraded
    in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is
    estimated to be 9.4 days. If released to soil, ethyl acetate is expected to have high mobility based upon an estimated Koc
    of 59. Volatilization from moist soil surfaces is expected to occur based upon a Henry's Law constant of 1.34X10-4 atm-cu
    m/mole. Ethyl acetate's vapor pressure indicates the potential for volatilization from dry soil surfaces exists.
    Biodegradation is expected to be an important process in both soil and water, based upon ethyl acetate's biodegradation
    in aqueous screening studies. 93% biodegradation was observed in a complete mix continuous-flow activated sludge
    system. 26.6 and 57.1% of ethyl acetate's theoretical BOD was reached in 5 days using the standard dilution method and
    seawater dilution method, respectively. If released into water, ethyl acetate is not expected to adsorb to suspended solids
    and sediment in water based on the estimated Koc. Volatilization from water surfaces is expected to be an important fate
    process based on ethyl acetate's Henry's Law constant. Estimated volatilization half-lives for a model river and model lake
    are 8.9 hours and 5.6 days, respectively. An estimated BCF of 3.2 suggests the potential for bioconcentration in aquatic
    organisms is low. Ethyl acetate's hydrolysis half-life at 25 deg C and pH 7 is 2.0 years. Occupational exposure to ethyl
    acetate may occur through inhalation and dermal contact with this compound at workplaces where ethyl acetate is
    produced or used or where adhesives, thinners, degreasers, paints, inks, and dome reagents are used. The general
    population may be exposed to ethyl acetate via inhalation of ambient air, ingestion of food and drinking water, or dermal
    contact with consumer products containing this compound.

Section XIII. Disposal Considerations
    Waste Disposal        Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a    
    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        DOT Class 9: Miscellaneous hazardous material    
    PIN Number
    Proper Shipping Name
    Chemical Kits
    Packing Group (PG)        III    
    DOT Pictograms

Section XV. Other Regulatory Information and Pictograms
    TSCA Chemical Inventory        This product is NOT on the EPA Toxic Substances Control Act (TSCA) inventory. The following notices are required by 40    
    CFR 720.36 (C) for those products not on the inventory list:
    (EPA)
    (i) These products are supplied solely for use in research and development by or under the supervision of a technically
    qualified individual as defined in 40 CFR 720.0 et sec.
    (ii) The health risks of these products have not been fully determined. Any information that is or becomes available will be
    supplied on an MSDS sheet.
    (Ethyl Acetate)
    This compound is ON the EPA Toxic Substances Control Act (TSCA) inventory list.
    WHMIS Classification        CLASS B-2: Flammable liquid with a flash point lower than 37.8°C (100°F).    
    (Canada)        On DSL (Ethyl Acetate)    
    EINECS Number (EEC) 205-500-4 (Ethyl Acetate)
    EEC Risk Statements
    R10- Flammable.
    R18- In use, may form flammable/explosive vapor-air mixture.
    R36/37/38- Irritating to eyes, respiratory system and skin.
    Japanese Regulatory Data
    ENCS No. 2-726 (Ethyl Acetate)
    Continued on Next Page
    Isovaleraldehyde 2,4-Dinitrophenylhydrazone
    (1mg/ml as Aldehyde in Ethyl Acetate) [for Offensive Odors Analysis] (1ml*5)


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2928000090

概述:
2928000090 其他肼(联氨)及胲(羟胺)的有机衍生物。监管条件:无。增值税率:17.0%。退税率:9.0%。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
摘要/Summary:
2928000090 other organic derivatives of hydrazine or of hydroxylamine VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none 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:67.74

2   摩尔体积(m3/mol):199.6

3   等张比容(90.2K):539.6

4   表面张力(dyne/cm):53.3

5 极化率(10-24cm3):26.85

计算化学数据


1、   疏水参数计算参考值(XlogP):2.1

2、   氢键供体数量:1

3、   氢键受体数量:6

4、   可旋转化学键数量:4

5、   互变异构体数量:

6、   拓扑分子极性表面积(TPSA):111

7、   重原子数量:19

8、   表面电荷:0

9、   复杂度:348

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:1

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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