2,4,5-三氟苯酚

2,4,5-三氟苯酚 基本信息
CAS号 2268-16-8 分子式 C6H3F3O
分子量 148.08300 精确质量 　148.01400
PSA 　20.23000 LogP 　1.80950
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
2268-16-8
3D弹球模型：
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分子式：
C6H3F3O
分子量：
148.08300
中文名称：
2,4,5-三氟苯酚
英文名称：
2,4,5-TRIFLUOROPHENOL
中文别名：
2,4,5-三氟苯酚;
2,6-Dichlorofluorobenzene;
3,5-Difluoro-4-chlorophenol;
3,5-Difluoronitrobenzene;
Acetycholine iodide;
b-Methyl-DL-phenylalanine;
b-Methylphenylalanine;
b-Phenyl-a-aminobutyric acid;
Phenylalanine, b-methyl-;
2-Phenylethyl isothiocyanate;
2-Chloro-5-Fluoro Benzoic Acid;
trifluoromethylbenzoyl chloride;
3-trifluoromethylbenzoyl chloride;
3-(trifluoromethyl)benzoyl chloride;
5-[4-(trifluoromethyl)phenyl]-2H-tetrazole;
3-(Trifluoromethyl)-Benzoyl Chloride;
α,α,α-trifluoro-m-toluoyl chloride;
Phenacylacetate;
4-hydroxyl TEMPO;
free radical of nitroxide;
4-hydroxyl-2,2,6,6-tetramethylpiperidine-1-Oxyl;
polymerization inhibitor701;
High-efficiency Inhibitor ZJ-701;
4-Hydroxyl-2,2,6,6-tetramethyl-piperidin-1-oxyl free radical;
4-Hydroxy-2,2,6,6-tetramethylpiperidine 1-oxyl;
Polymerization inhibitor 701;
4-hydroxy-tempo, free radical;
(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl;
ZJ-;
4-Hydroxy-2,2,6,6-tetramethyl-piperidinooxy;
NSC 25159;
Nitan;
Notair;
Okodon;
PIO;
PT 360;
Pemolin;
Pemolina;
Pemolinum;
Phenalone;
Phenilone;
Pheniminoo
英文别名：
2,4,5-TRIFLUOROPHENOL;
2,4,5-trifluoro-phenol;
2,3-DIHYDRO-2-OXO-1H-BENZIMIDAZOLE-5-BORONIC ACID,PINACOL ESTER;
2,4,5-Trifluorophenol;
2,4,5-Trifluorophenol 1GR;
2,4,5-Tfifluorophenol;
2,4,5-Trifluor-phenol
精确分子量/精确质量：
148.01400
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。
贝尔斯坦号/MDL：
MFCD00061215
InChI：
InChI=1/C6H3F3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

物化性质展开↓

外观与性状：
白色结晶粉末或大块
密度：
1.473 g/cm3
熔点：
37-42 °C
沸点：
169.5ºC at 760 mmHg
闪点：
54 °C
折射率：
1.471
蒸汽压：
1.16mmHg at 25°C
存储条件/存储方法：

保持容器密封，放入紧密的出藏器内，储存在阴凉，干燥的地方

稳定性相关：

避免氧化物接触

其它信息：

1.      性状：类似酚气味的白色晶体

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）：39-42

5.      沸点（ºC,常压）：未确定

6.      沸点（ºC 29mmHg）：未确定

7.      折射率（nD20）：未确定

8.      闪点（ºC）：54

9.      比旋光度（）：未确定

10.   自燃点或引燃温度（ºC）：55

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：不能 溶解的

安全信息展开↓

包装等级：
III
风险类别：
4.1
海关代码：
29081000
危险类别码：
34-20/21/22-11-36/37/38
安全说明：
S45-S36/37/39-S26-S16
危险标志：
F: Flammable;C: Corrosive;Xi: Irritant;

合成路线查看所有的合成路线

  • 327-54-8

    1,2,4,5-四氟苯

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  • 2268-16-8

    2,4,5-三氟苯酚

  • 367-34-0

    2,4,5-三氟苯胺

  • →

  • 2268-16-8

    2,4,5-三氟苯酚

毒理性展开↓

生态数据：

对水是稍微有害的，不要让未稀释或大量的产品接触地下水，水道或者污水系统，若无政府许可，勿将材料排入周围环境

MSDS 展开↓

Name: 2 4 5-Trifluorophenol 98% Material Safety Data Sheet
Synonym: None Known
CAS: 2268-16-8
Section 1 - Chemical Product   MSDS Name:2 4 5-Trifluorophenol 98% Material Safety Data Sheet
Synonym:None Known
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
2268-16-8 2,4,5-Trifluorophenol 98% unlisted
Hazard Symbols: XN
Risk Phrases: 10 20/21/22 36/37/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Flammable. Harmful by inhalation, in contact with skin and if swallowed. Irritating to eyes, respiratory system and skin.Hygroscopic (absorbs moisture from the air).
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis and corneal damage.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
May cause cyanosis of the extremities.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated. Ingestion of large amounts may cause CNS depression. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. Aspiration may lead to pulmonary edema. May be harmful if inhaled. Vapors may cause dizziness or suffocation. May cause burning sensation in the chest.
Chronic:
Effects may be delayed.
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. Vapors may form an explosive mixture with air.
Vapors can travel to a source of ignition and flash back. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Will burn if involved in a fire. Use water spray to keep fire-exposed containers cool. Containers may explode in the heat of a fire. Flammable liquid and vapor. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
For small fires, use dry chemical, carbon dioxide, water spray or alcohol-resistant foam. For large fires, use water spray, fog, or alcohol-resistant foam. Use water spray to cool fire-exposed containers. Water may be ineffective. Do NOT use straight streams of water.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation. A vapor suppressing foam may be used to reduce vapors.
Section 7 - HANDLING and STORAGE
  Handling:
Ground and bond containers when transferring material. Use spark-proof tools and explosion proof equipment. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Avoid contact with skin and eyes. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame.
Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from sources of ignition. Store in a tightly closed container. Flammables-area. Store protected from moisture. Store in a cool, dry area away from incompatible substances.
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# 2268-16-8: 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: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 39 - 42 deg C
Autoignition Temperature: Not available.
Flash Point: 54 deg C ( 129.20 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: F3C6H2OH
Molecular Weight: 148.09
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, ignition sources, excess heat, exposure to moist air or water.
Incompatibilities with Other Materials:
Moisture, oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 2268-16-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,4,5-Trifluorophenol - 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: FLAMMABLE LIQUID, N.O.S.*
Hazard Class: 3
UN Number: 1993
Packing Group: III
IMO
Shipping Name: FLAMMABLE LIQUID, N.O.S.
Hazard Class: 3.3
UN Number: 1993
Packing Group: III
RID/ADR
Shipping Name: FLAMMABLE LIQUID, N.O.S.
Hazard Class: 3
UN Number: 1993
Packing group: III
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 10 Flammable.
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 9 Keep container in a well-ventilated place.
S 16 Keep away from sources of ignition - No
smoking.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 33 Take precautionary measures against static
discharges.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 2268-16-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 2268-16-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2268-16-8 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：28.11

2、   摩尔体积（m3/mol）：100.4

3、   等张比容（90.2K）：243.6

4、   表面张力（dyne/cm）：34.5

5、   极化率（10-24cm3）：11.14

计算化学数据

1.疏水参数计算参考值（XlogP）:1.9

2.氢键供体数量:1

3.氢键受体数量:4

4.可旋转化学键数量:0

5.互变异构体数量:3

6.拓扑分子极性表面积20.2

7.重原子数量:10

8.表面电荷:0

9.复杂度:120

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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