4-羟基苯甲酸异丙酯

4-羟基苯甲酸异丙酯 基本信息
CAS号 4191-73-5 分子式 C10H12O3
分子量 180.20000 精确质量  180.07900
PSA  46.53000 LogP  1.95740

基本信息 展开↓

CAS号:
4191-73-5
3D弹球模型:
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分子式:
C10H12O3
分子量:
180.20000
中文名称:
4-羟基苯甲酸异丙酯
英文名称:
Isopropylparaben
中文别名:
4-羟基苯甲酸异丙酯;
对羟基苯甲酸异丙酯;
尼泊金异丙酯
英文别名:
Isopropylparaben;
ISOPROPYLHYDROXYBENZOATE;
1-methylethyl4-hydroxybenzoate;
p-Oxybenzoesaureisopropylester;
4-hydroxybenzoic acid isopropyl ester;
4-(1-Isopropoxyvinyl)phenol;
isopropyl paraben;
Isopropyl4-hydroxybenzoate;
Isopropyl 4-Hydroxubenzoate;
iso-propyl p-hydroxy benzoate;
Isopropyl 4-Hydroxybenzoate;
Isopropyl paraben;
ISOPROPYLPARA-HYDROXYBENZOATE
精确分子量/精确质量:
180.07900
极性分子表面积/PSA:
46.53000
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:
MFCD00016468
EINECS:
224-069-3
BRN:
2641564
InChI:
InChI=1/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3

物化性质展开↓

密度:
1.132g/cm3
熔点:
84-86°C
沸点:
160 °C / 5mmHg
闪点:
120.4ºC
折射率:
1.529
存储条件/存储方法:

避光,通风干燥处,密封保存

稳定性相关:

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

其它信息:

1.       性状:粉末

2.       密度):不确定

3.       相对蒸汽密度(,空气=1):不确定

4.       熔点(ºC):84-86

5.       沸点(ºC):不确定

6.       沸点(ºC, 5mmHg):160

7.       折射率:不确定

8.       闪点(ºC):不确定

9.       比旋光度(º):不确定

10.    自燃点或引燃温度(ºC):不确定

11.    蒸气压(kPa,25ºC):不确定

12.    饱和蒸气压(kPa,60ºC):不确定

13.    燃烧热(KJ/mol):不确定

14.    临界温度(ºC):不确定

15.    临界压力(KPa):不确定

16.    油水(辛醇/水)分配系数的对数值:不确定

17.    爆炸上限(%,V/V):不确定

18.    爆炸下限(%,V/V):不确定

19.    溶解性:不确定

安全信息展开↓

危险类别码:
R36/37/38
安全说明:
S26-S36
RTECS号:
DH2250000
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。
S36:穿戴合适的防护服装。
危险标志:
Xi

合成路线查看所有的合成路线

  • 67-63-0

    异丙醇

  • +

  • 99-96-7

    乙酰水杨酸杂质A

  • ~89%

  • 4191-73-5

    4-羟基苯甲酸异丙酯

  • 99-76-3

    尼泊金甲酯

  • +

  • 67-63-0

    异丙醇

  • ~83%

  • 4191-73-5

    4-羟基苯甲酸异丙酯

  • 4541-32-6

    2,2-二甲基环戊酮

  • +

  • 37470-70-5

    isopropyl 4-hydroxy-3-iodobenzoate

  • ~56%

  • 1311175-61-7

    isopropyl 4-hydroxy-3-(1-hydroxy-2,2-dimethylcyclopentyl)benzoate

  • +

  • 4191-73-5

    4-羟基苯甲酸异丙酯

化学图谱

  1. 对羟基苯甲酸异丙酯红外图谱(IR1)

  2. 对羟基苯甲酸异丙酯红外图谱(IR2)

  3. 对羟基苯甲酸异丙酯质谱(MS)

  4. 对羟基苯甲酸异丙酯核磁图(13CNMR)

  5. 对羟基苯甲酸异丙酯Raman光谱

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DH2250000
CHEMICAL NAME :
Benzoic acid, p-hydroxy-, isopropyl ester
CAS REGISTRY NUMBER :
4191-73-5
BEILSTEIN REFERENCE NO. :
2641564
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C10-H12-O3
MOLECULAR WEIGHT :
180.22
WISWESSER LINE NOTATION :
QR DVOY1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1900 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 128,135,1960
毒理学数据:

1、急性毒性:大鼠皮下LD501900mg/kg

2、     主要的刺激性影响

在皮肤上面:刺激皮肤和粘膜

   在眼睛上面:刺激的影响

   过敏作用:没有已知的敏化影响

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        Isopropyl 4-Hydroxybenzoate    
    [for Biochemical Research]
    Portland OR
    Benzoic acid, 4-hydroxy-, 1-methylethyl ester (CA
    Synonym
    INDEX NAME);
    4-Hydroxybenzoic Acid Isopropyl Ester;
    Isopropylparaben
    Chemical Formula        C10H12O3    
    4191-73-5
    CAS Number

Section II.        Composition and Information on Ingredients    
    Chemical Name        CAS Number Percent (%)        TLV/PEL        Toxicology Data    
    Isopropyl 4-Hydroxybenzoate        4191-73-5        Min. 99.0 (T) Not available.        Mouse LD50 (subcutaneous) 1900    
    [for Biochemical Research]
    mg/kg

Section III. Hazards Identification
    Harmful if ingested or inhaled. Minimize exposure to this material. Severe overexposure can result in injury or death.
    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.
    Skin contact may result in sensitization. Always cover all exposed skin with an impermeable layer and use proper eye
    protection. A OSHA/MSHA approved dust and vapor respirator is required when working with this material.
    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.
    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.
    INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat.
    Ingestion
    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.    
    Not available.
    Combustion Products        These products are toxic carbon oxides (CO, CO2).    
    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
    Isopropyl 4-Hydroxybenzoate
    [for Biochemical Research]

Section VI.        Accidental Release Measures    
    Spill Cleanup        Harmful material. Irritating material. Skin sensitizing material.    
    Use a shovel to put the material into a convenient waste disposal container. Consult federal, state, and/or local authorities for
    Instructions
    assistance on disposal.

Section VII. Handling and Storage
    HARMFUL. IRRITANT. SKIN SENSITIZER. Keep away from heat. Mechanical exhaust required. When not in use, tightly
    Handling and Storage
    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
    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.
    Splash goggles. Lab coat. Dust respirator. Boots. Gloves. Suggested protective clothing might not be sufficient; consult a
    Personal Protection
    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. (Powder, flake. White.)        Solubility    
    Physical state @ 20°C        Soluble in methanol.    
    Not available.
    Specific Gravity
    180.20
    Molecular Weight        Partition Coefficient        LOG Pow: 2.39    
    Boiling Point        160°C (320°F) @ 5 mmHg        Vapor Pressure        Not applicable.    
    86°C (186.8°F)        Not available.    
    Melting Point        Vapor Density    
    Refractive Index        Not available.        Volatility        Not available.    
    Not available.        Not available.    
    Critical Temperature        Odor    
    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 oxidizing agents.

Section XI. Toxicological Information
    DH2250000
    RTECS Number
    Routes of Exposure        Eye Contact. Ingestion. Inhalation.    
    Mouse LD50 (subcutaneous) 1900 mg/kg
    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.
    Harmful if ingested or inhaled. Minimize exposure to this material. Severe overexposure can result in injury or death.
    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.
    Skin contact may result in sensitization. Always cover all exposed skin with an impermeable layer and use proper eye
    protection. A OSHA/MSHA approved dust and vapor respirator is required when working with this material.
    Follow safe industrial hygiene practices and always wear proper protective equipment when handling this compound.
    Continued on Next Page
    Isopropyl 4-Hydroxybenzoate
    [for Biochemical Research]

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
    Not a DOT controlled material (United States).
    DOT Classification
    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 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.
    WHMIS Classification        Not available.    
    On DSL.
    (Canada)
    EINECS Number (EEC) 224-069-3
    EEC Risk Statements        R20/21/22- Harmful by inhalation, in contact with skin and if swallowed.    
    R36/37/38- Irritating to eyes, respiratory system and skin.
    R43- May cause sensitization by skin contact.


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


1、   摩尔折射率:49.13

2、   摩尔体积(m3/mol):159.1

3、   等张比容(90.2K):404.0

4、   表面张力(dyne/cm):41.5

5、   极化率10-24cm3):19.47

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:1

3.氢键受体数量:3

4.可旋转化学键数量:3

5.互变异构体数量:4

6.拓扑分子极性表面积46.5

7.重原子数量:13

8.表面电荷:0

9.复杂度:169

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

更多
  • 67-63-0

    异丙醇

  • 99-96-7

    对羟基苯甲酸

  • 4541-32-6

    2,2-二甲基环戊酮

  • 37470-70-5

    isopropyl 4-hydroxy-3-iodobenzoate

  • 99-76-3

    尼泊金甲酯

下游产品

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  • 24262-66-6

    4-乙酰氧基苯甲酸甲酯

  • 13031-45-3

    ethyl 4-acetyloxybenzoate

  • 54835-09-5

    benzyl 4-acetoxybenzoate

  • 27739-13-5

    propyl 4-acetyloxybenzoate

  • 13205-46-4

    4-异丙氧苯甲酸

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