丙酸苯酯

丙酸苯酯 基本信息
CAS号 637-27-4 分子式 C9H10O2
分子量 150.17400 精确质量  150.06800
PSA  26.30000 LogP  2.00200

基本信息 展开↓

CAS号:
637-27-4
3D弹球模型:
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分子式:
C9H10O2
分子量:
150.17400
中文名称:
丙酸苯酯
英文名称:
phenyl propanoate
中文别名:
丙酸苯酯;
苯丙酸去甲睾酮
英文别名:
phenyl propanoate;
Phenyl propionate;
Propionic acid,phenyl ester;
Propanoic acid,phenyl ester
精确分子量/精确质量:
150.06800
极性分子表面积/PSA:
26.30000
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:
MFCD00053765
EINECS:
211-282-1
InChI:
The Key: DYUMLJSJISTVPV-UHFFFAOYSA-N

物化性质展开↓

密度:
1.05 g/cm3
沸点:
211ºC
闪点:
85.2ºC
折射率:
1.5
存储条件/存储方法:

存放在密封容器内,并放在阴凉,干燥处,室温避光保存。储存的地方必须远离氧化剂。

稳定性相关:

远离氧化物,光,热,明火,高温。

其它信息:

1.       性状:无色或者浅红棕色透明液体。

2.       密度(g/mL,25/4℃):1.0436

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):20

5.       沸点(ºC,常压):211

6.       沸点(ºC,5.2kPa):未确定

7.       常温折射率(n20):1.4980

8.       闪点(ºC):86

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,25ºC):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:几乎不溶于水,与乙醇,丙酮混溶。

安全信息展开↓

海关代码:
2915509000
安全说明:
S23-S24/25
安全标志:
S23:不要吸入蒸汽。
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 123-62-6

    丙酸酐

  • +

  • 108-95-2

    苯酚

  • ~97%

  • 637-27-4

    丙酸苯酯

  • 79-03-8

    丙酰氯

  • +

  • 108-95-2

    苯酚

  • ~96%

  • 637-27-4

    丙酸苯酯

  • 102-09-0

    碳酸二苯酯

  • +

  • 925-90-6

    乙基溴化镁

  • ~85%

  • 637-27-4

    丙酸苯酯

化学图谱

  1. 丙酸苯酯质谱(MS)

  2. 丙酸苯酯核磁图(13CNMR)

  3. 丙酸苯酯核磁图(1HNMR)

  4. 丙酸苯酯红外图谱(IR1)

  5. 丙酸苯酯红外图谱(IR2)

  6. 丙酸苯酯Raman光谱

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毒理性展开↓

生态数据:

通常对水是不危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓


Section I.Chemical Product and Company Identification
    Chemical Name Propionic Acid Phenyl Ester
    Portland OR
    Synonym        Phenyl Propionate    
    Chemical Formula        CH3CH2COOC6H5    
    CAS Number        637-27-4    

Section II.        Composition and Information on Ingredients    
    Chemical Name        CAS Number Percent (%)        TLV/PEL        Toxicology Data    
    Propionic Acid Phenyl Ester        637-27-4        Min. 95.0 Not available.        Not available.    
    (GC)

Section III. Hazards Identification
    Acute Health Effects        No specific information is available in our data base regarding the toxic effects of this material for humans. However,    
    exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
    inhaled or ingested. Always follow safe industrial hygiene practices and 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.
    There is no known effect from chronic exposure to this product. 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. IMMEDIATELY flush eyes with runing water for at least 15 minutes. keeping    
    eyelids open. COLD water may be used. DO NOT use an eye oitment. Flush eyes with running water for a minimum of
    15 minutes, occasionally lifting the upper eyelids. Seek medical attention. Treat symptomatically and supportively.
    Skin Contact        After contact with skin, wash immediately with plenty of water. Gently and thorough wash the contaminated skin with    
    running water and non-abrasive soap. Be particularly careful to clean folds, crevices, creases and groin. COLD water
    may be used. Cover the irritated skin with an emollient. Seek medical attention. Treat symptomatically and supportively.
    Wash any contaminated clothing before reusing.
    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. SEEK IMMEDIATE MEDICAL
    ATTENTION in case of ingestion of a radioactive material.

Section V.        Fire and Explosion Data    
    Not available.
    Flammability        May be combustible at high temperature.        Auto-Ignition    
    Flash Points        Flammable Limits        Not available.    
    Not available.
    Combustion Products        These products are toxic carbon oxides (CO, CO 2).    
    Fire Hazards
    No specific information is available regarding the flammability of this compound in the presence of various materials.
    Explosion Hazards        Risks of explosion of the product in presence of mechanical impact: Not available.    
    Risks of explosion of the product in presence of static discharge: Not available.
    No additional information is available regarding the risks of explosion.
    Fire Fighting Media
    SMALL FIRE: Use DRY chemicals, CO2, water spray or foam.
    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
    Propionic Acid Phenyl Ester

Section VI.        Accidental Release Measures    
    Spill Cleanup        In case of a spill and/or a leak, always shut off any sources of ignition, ventilate the area, and exercise caution. Use a    
    Instructions        shovel to put the material into a convenient waste disposal container. Finish cleaning the spill by rinsing any    
    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        Keep away from heat and sources of ignition. 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.

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.
    Exposure Limits        Not available.    

Section IX. Physical and Chemical Properties
    Solubility
    Physical state @ 20°C        Crystalline solid.        Not available.    
    1.05
    Specific Gravity
    Molecular Weight        150.17        Partition Coefficient        Not available.    
    Boiling Point        211°C (411.8°F)        Vapor Pressure        Not available.    
    Melting Point        Not available.        Vapor Density        Not available.    
    Not available.        Volatility        Not available.    
    Refractive Index
    Critical Temperature        Odor        Not available.    
    Not available.
    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 oxidizing agents.

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.
    There is no known effect from chronic exposure to this product. Repeated or prolonged exposure to this compound is not
    known to aggravate existing medical conditions.
    Acute Toxic Effects        No specific information is available in our data base regarding the toxic effects of this material for humans. However,    
    exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
    inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
    this compound.
    Continued on Next Page
    Propionic Acid Phenyl Ester

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

Section XIII. Disposal Considerations
    Recycle to process, if possible. Consult your local or regional authorities. You may be able to dissolve or mix material with
    Waste Disposal
    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        Not a DOT controlled material (United States).    
    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) 211-282-1
    EEC Risk Statements        Not available.    


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2915509000

概述:
2915509000 丙酸盐和酯. 增值税率:17.0% 退税率:9.0% 监管条件:AB(入境货物通关单,出境货物通关单) 最惠国关税:5.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
监管条件:
A.入境货物通关单B.出境货物通关单
检验检疫:
R.进口食品卫生监督检验S.出口食品卫生监督检验M.进口商品检验N.出口商品检验
摘要/Summary:
2915509000 propionic acid, its salts and esters。supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward)。VAT:17.0%。tax rebate rate:9.0%。MFN tariff:5.5%。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:42.22

2、   摩尔体积(cm3/mol):143.5

3、   等张比容(90.2K):348.5

4、   表面张力(dyne/cm):34.7

5、   极化率(10-24cm3):16.73

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:2

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积26.3

7.重原子数量:11

8.表面电荷:0

9.复杂度:126

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

上下游相关产品

上游产品

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  • 108-95-2

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  • 937-41-7

    丙烯酸苯酯

  • 52687-81-7

    2-phenoxypropionaldehyde

下游产品

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  • 35081-45-9

    4’-苯甲氧基-2-溴苯丙酮

  • 4495-66-3

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  • 19686-49-8

    (2-nitrophenyl) propanoate

  • 1956-06-5

    丙酸对硝基苯

  • 54509-73-8

    CAS号:54509-73-8

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