2,3,6-三氟苯酚

2,3,6-三氟苯酚 基本信息
CAS号 113798-74-6 分子式 C6H3F3O
分子量 148.08300 精确质量  148.01400
PSA  20.23000 LogP  1.80950

基本信息 展开↓

CAS号:
113798-74-6
3D弹球模型:
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分子式:
C6H3F3O
分子量:
148.08300
中文名称:
2,3,6-三氟苯酚
英文名称:
2,3,6-TRIFLUOROPHENOL
中文别名:
2,3,6-三氟苯酚;
2,3,6-三氟苯酚, 98+%
英文别名:
2,3,6-TRIFLUOROPHENOL;
2,3,6-Trifluorophenol;
2,3,6-trifluoro-phenol;
Phenol,2,3,6-trifluoro-(9CI);
2,3,4-TRI-O-BENZYL-Β-D-GLUCOPYRANOSIDURONIC ACID BENZYL ESTER,TRICHLOROACETIMIDATE
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:
MFCD00061214
PubChem:
24861345
BRN:
4976927
InChI:
The Key: QSFGUSFDWCVXNR-UHFFFAOYSA-N

物化性质展开↓

密度:
1.473g/cm3
熔点:
33-37 °C(lit.)
沸点:
137ºC at 760mmHg
闪点:
147 °F
折射率:
1.471
蒸汽压:
5.81mmHg at 25°C
存储条件/存储方法:

密封储存,储存于阴凉、干燥的库房。远离氧化剂。

稳定性相关:

常温常压下稳定,避免与强氧化剂接触。

 

其它信息:

1.      性状:白色类似酚气味的晶体

2.      密度(g/mL,25):1.456

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):33-37

5.      沸点(ºC,常压):未确定

6.      沸点(ºC10mmHg):未确定

7.      折射率(n20/D):未确定

8.      闪点(ºC):64

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(mmHg,20ºC):未确定

12.   饱和蒸气压(kPa,25ºC):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↓

包装等级:
III
风险类别:
4.1
海关代码:
2908199090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R20/21/22
安全说明:
S26-S36/37/39
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:
Xn,Xi:Irritant;

合成路线查看所有的合成路线

  • 551-62-2

    1,2,3,4-四氟苯

  • 113798-74-6

    2,3,6-三氟苯酚

  • 156839-10-0

    2,3,5-trifluoro-4-hydroxybenzoic acid

  • 113798-74-6

    2,3,6-三氟苯酚

毒理性展开↓

生态数据:

对水稍微危害,避免未稀释或大量的产品接触地下水、水道或污水系统。

若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: 2 3 6-Trifluorophenol 98% Material Safety Data Sheet
Synonym: None
CAS: 113798-74-6
Section 1 - Chemical Product   MSDS Name:2 3 6-Trifluorophenol 98% Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
113798-74-6 2,3,6-Trifluorophenol 98% 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.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. May cause allergic respiratory reaction. May cause nausea, dizziness, and headache. Can produce delayed pulmonary edema.
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:
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.
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 agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate 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 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 tightly closed container. Store in a cool, dry, well-ventilated 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# 113798-74-6: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 33 - 37 deg C
Autoignition Temperature: Not available.
Flash Point: 63 deg C ( 145.40 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C6H3F3O
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, dust generation, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 113798-74-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,3,6-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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
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# 113798-74-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 113798-74-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 113798-74-6 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2908199090

概述:
HS:2908199090 其他酚及酚醇的仅含卤素取代基的衍生物及其盐 增值税率:17.0% 退税率:9.0% 监管条件:无 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
摘要/Summary:
HS: 2908199090. derivatives of polyphenols or phenol-alcohols containing only halogen substituents and their salts. VAT:17.0%. tax rebate rate:9.0%. supervision conditions:None. 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:28.11

2、摩尔体积(cm3/mol):100.4

3、等张比容(90.2K):243.6

4、表面张力(dyne/cm):34.5

5、介电常数:无可用的

6、极化率(10-24cm3):11.14

7、单一同位素质量:148.013599 Da

8、标称质量:148 Da

9、平均质量:148.0826 Da

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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