p-乙氧基苄烯-p-氨基苄腈

p-乙氧基苄烯-p-氨基苄腈 基本信息
CAS号 24742-30-1 分子式 C16H14N2O
分子量 250.29500 精确质量  250.11100
PSA  45.38000 LogP  3.70758

基本信息 展开↓

CAS号:
24742-30-1
3D弹球模型:
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分子式:
C16H14N2O
分子量:
250.29500
中文名称:
p-乙氧基苄烯-p-氨基苄腈
英文名称:
4-[(4-ethoxyphenyl)methylideneamino]benzonitrile
中文别名:
p-乙氧基苄烯-p-氨基苄腈;
4-乙氧基苯亚甲基-4'-氨基苯甲腈;
4'-乙氧基苯亚甲基-4-氨基苯甲腈;
4-乙氧基苄烯-4-氨基苄腈
英文别名:
4-[(4-ethoxyphenyl)methylideneamino]benzonitrile;
p-Ethoxybenzylidene p-cyanoaniline;
4'-ETHOXYBENZYLIDENE-4-CYANOANILINE;
p-Aethoxy-benzyliden-p'-amino-benzonitril;
4-Ethoxybenzal-4'-cyanoaniline
精确分子量/精确质量:
250.11100
极性分子表面积/PSA:
45.38000
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。
EINECS:
246-445-6
InChI:
InChI=1/C16H14N2O/c1-2-19-16-9-5-14(6-10-16)12-18-15-7-3-13(11-17)4-8-15/h3-10,12H,2H2,1H3/b18-12+

物化性质展开↓

密度:
1.04g/cm3
沸点:
429.9ºC at 760mmHg
闪点:
213.8ºC
折射率:
1.557
蒸汽压:
1.35E-07mmHg at 25°C
其它信息:

1.       性状:未确定

2.       密度(g/mL,25/4℃):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):未确定

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,5.2kPa):未确定

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(kpa,20ºC):未确定

12.    饱和蒸气压(kPa,60ºC):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:
2926909090

化学图谱

  1. 4'-乙氧基苄烯-4-氨基苄腈红外图谱(IR1)

  2. 4'-乙氧基苄烯-4-氨基苄腈红外图谱(IR2)

  3. 4'-乙氧基苄烯-4-氨基苄腈红外图谱(IR3)

  4. 4'-乙氧基苄烯-4-氨基苄腈质谱(MS)

  5. 4'-乙氧基苄烯-4-氨基苄腈核磁图(13CNMR)

  6. 4'-乙氧基苄烯-4-氨基苄腈核磁图(1HNMR)

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MSDS 展开↓


Section I.Chemical Product and Company Identification
    Chemical Name 4'-Ethoxybenzylidene-4-cyanoaniline
    Portland OR
    Synonym        Benzonitrile,4-[(E)-[(4-ethoxyphenyl)methylene]amino]-    
    (CA INDEX); 4-Ethoxybenzal-4'-cyanoaniline
    Chemical Formula        C16H14N2O    
    24742-30-1
    CAS Number

Section II.        Composition and Information on Ingredients    
    Chemical Name        CAS Number Percent (%)        TLV/PEL        Toxicology Data    
    4'-Ethoxybenzylidene-4-cyanoaniline        24742-30-1        Min. 98.0 (T) Not available.        Not available.    

Section III. Hazards Identification
    Harmful if ingested or inhaled. Minimize exposure to this material. Severe overexposure can result in injury or death. Follow
    Acute Health Effects
    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.
    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    
    Not available.
    Flammability        May be combustible at high temperature.        Auto-Ignition    
    Flammable Limits        Not available.    
    Flash Points        Not available.    
    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.
    LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.
    and Instructions
    Consult with local fire authorities before attempting large scale fire-fighting operations.
    Continued on Next Page
    4'-Ethoxybenzylidene-4-cyanoaniline

Section VI.        Accidental Release Measures    
    Spill Cleanup        Harmful 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
    HARMFUL. Keep away from heat. Mechanical exhaust required. When not in use, tightly seal the container and store in a
    Handling and Storage
    dry, cool place. Avoid excessive heat and light. Do not breathe dust.
    Information

Section VIII. Exposure Controls/Personal Protection
    Use process enclosures, local exhaust ventilation, or other engineering controls to keep airborne levels below recommended
    Engineering Controls
    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. 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
    Solid. (Light yellow crystalline powder)        Solubility    
    Physical state @ 20°C        Not available.    
    Not available.
    Specific Gravity
    Molecular Weight        250.3        Partition Coefficient        Not available.    
    Boiling Point        Not available.        Vapor Pressure        Not applicable.    
    Not available.        Not available.    
    Melting Point        Vapor Density    
    Not available.        Volatility        Not available.    
    Refractive Index
    Not available.
    Critical Temperature        Not available.        Odor    
    Viscosity        Not available.        Taste        Not available.    

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

Section XI. Toxicological Information
    RTECS Number        Not available.    
    Eye Contact. Ingestion. Inhalation.
    Routes of Exposure
    Toxicity Data        Not available.    
    CARCINOGENIC EFFECTS : Not available.
    Chronic Toxic 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.
    Acute Toxic Effects        Harmful if ingested or inhaled. Minimize exposure to this material. Severe overexposure can result in injury or death. Follow    
    safe industrial hygiene practices and always wear proper protective equipment when handling this compound.

Section XII.        Ecological Information    
    Not available.
    Ecotoxicity
    Environmental Fate        Not available.    
    Continued on Next Page
    4'-Ethoxybenzylidene-4-cyanoaniline

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
    Not a DOT controlled material (United States).
    DOT Classification
    PIN Number        Not applicable.    
    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        On NDSL.    
    (Canada)
    EINECS Number (EEC) 246-445-6
    EEC Risk Statements        R20/21/22- Harmful by inhalation, in contact with skin and if swallowed.    


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↓

分子结构数据


1   摩尔折射率:77.35

2   摩尔体积m3/mol240.2

3   等张比容(90.2K):601.0

4   表面张力dyne/cm39.1

5   极化率10-24cm330.66

计算化学数据


1.疏水参数计算参考值(XlogP):3.3

2.氢键供体数量:0

3.氢键受体数量:3

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45.4

7.重原子数量:19

8.表面电荷:0

9.复杂度:328

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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