2,3,5,6-四氟-4-甲基苯甲醇

2,3,5,6-四氟-4-甲基苯甲醇 基本信息
CAS号 79538-03-7 分子式 C8H6F4O
分子量 194.12600 精确质量  194.03500
PSA  20.23000 LogP  2.04370

基本信息 展开↓

CAS号:
79538-03-7
3D弹球模型:
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分子式:
C8H6F4O
分子量:
194.12600
中文名称:
2,3,5,6-四氟-4-甲基苯甲醇
英文名称:
(2,3,5,6-Tetrafluoro-4-methylphenyl)methanol
中文别名:
2,3,5,6-四氟-4-甲基苯甲醇;
4-甲基-2,3,5,6-四氟苄醇;
对甲基四氟苄醇;
2,3,5,6-四氟-4-甲基苄醇
英文别名:
(2,3,5,6-Tetrafluoro-4-methylphenyl)methanol;
(2,3,5,6-tetrafluoro-4-methylphenyl)methanol
精确分子量/精确质量:
194.03500
极性分子表面积/PSA:
20.23000
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/C8H6F4O/c1-3-5(9)7(11)4(2-13)8(12)6(3)10/h13H,2H2,1H3

生产制备方法及用途展开↓

制备方法


其制备方法是用2,3,5,6-四氟-4-甲基苯甲酸在30℃以下与NaBH4在乙二醇二甲醚中反应,然后与硫酸二甲酯在乙二醇二甲醚中于50℃下反应1h,再经后处理得产品。

合成制备方法


其制备方法是用2,3,5,6-四氟-4-甲基苯甲酸在30℃以下与NaBH4在乙二醇二甲醚中反应,然后与硫酸二甲酯在乙二醇二甲醚中于50℃下反应1h,再经后处理得产品。

用途简介


2,3,5,6-四氟-4-甲基苄醇是七氟菊酯的中间体。

用途


2,3,5,6-四氟-4-甲基苄醇是七氟菊酯的中间体。

物化性质展开↓

外观与性状:
白色晶体
密度:
1.423 g/cm3
熔点:
61-62°C
沸点:
201.4ºC at 760 mmHg
闪点:
75.6ºC
折射率:
1.462
存储条件/存储方法:

 

 密闭于阴凉干燥环境中

稳定性相关:

 

遵照规定使用和储存则不会分解。

其它信息:

1.      性状:无色固体

2.      密度(g/mL,25/4):无可用

3.      相对蒸汽密度(g/mL,空气=1):无可用

4.      熔点(ºC):61-62

5.      沸点(ºC,常压):无可用

6.      沸点(ºC,5.2kPa):无可用

7.      折射率:无可用

8.      闪点(ºC):无可用

9.      比旋光度(º):无可用

10.   自燃点或引燃温度(ºC):无可用

11.   蒸气压(kPa,25ºC):无可用

12.   饱和蒸气压(kPa,60ºC):无可用

13.   燃烧热(KJ/mol):无可用

14.   临界温度(ºC):无可用

15.   临界压力(KPa):无可用

16.   油水(辛醇/水)分配系数的对数值:无可用

17.   爆炸上限(%,V/V):无可用

18.   爆炸下限(%,V/V):无可用

19.   溶解性:不溶于水,溶于苯、甲苯等有机溶剂

安全信息展开↓

海关代码:
2942000000
危险类别码:
R36/37/38
安全说明:
S26-S37/39
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。
:
危险标志:
Xi:Irritant

合成路线查看所有的合成路线

  • 99705-46-1

    99705-46-1

  • ~87%

  • 79538-03-7

    2,3,5,6-四氟-4-甲基苯甲醇

  • 92339-07-6

    2,3,5,6-四氟对苯二甲醇

  • ~11%

  • 79538-03-7

    2,3,5,6-四氟-4-甲基苯甲醇

  • +

  • 703-87-7

    2,3,5,6-四氟对二甲苯

  • 289891-56-1

    289891-56-1

  • 79538-03-7

    2,3,5,6-四氟-4-甲基苯甲醇

毒理性展开↓

生态数据:

 

该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓

Name: 2 3 5 6-Tetrafluoro-4-methylbenzyl alcohol Material Safety Data Sheet
Synonym: None Known
CAS: 79538-03-7
Section 1 - Chemical Product   MSDS Name:2 3 5 6-Tetrafluoro-4-methylbenzyl alcohol Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
79538-03-7 2,3,5,6-Tetrafluoro-4-methylbenzyl alc ca. 100 unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled. Can produce delayed pulmonary edema.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 79538-03-7: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Crystals
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 48 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H6F4O
Molecular Weight: 194.13

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 79538-03-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,3,5,6-Tetrafluoro-4-methylbenzyl alcohol - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
 

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 79538-03-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 79538-03-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 79538-03-7 is not listed on the TSCA inventory.
It is for research and development use only.


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:37.50

2、  摩尔体积(m3/mol):136.3

3、  等张比容(90.2K):326.9

4、  表面张力(dyne/cm):33.0

5、  极化率10-24cm3):14.86

计算化学数据


1.疏水参数计算参考值(XlogP):1.8

2.氢键供体数量:1

3.氢键受体数量:5

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积20.2

7.重原子数量:13

8.表面电荷:0

9.复杂度:162

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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