2',4',5'-三氟苯乙酮

2',4',5'-三氟苯乙酮 基本信息
CAS号 129322-83-4 分子式 C8H5F3O
分子量 174.12000 精确质量  174.02900
PSA  17.07000 LogP  2.30650

基本信息 展开↓

CAS号:
129322-83-4
3D弹球模型:
立即前往扯扯看
分子式:
C8H5F3O
分子量:
174.12000
中文名称:
2',4',5'-三氟苯乙酮
英文名称:
2',4',5'-Trifluoroacetophenone
中文别名:
2',4',5'-三氟苯乙酮;
1-乙酰基-2,4,5-三氟苯;
2’,4’,5’-三氟苯乙酮
英文别名:
2',4',5'-Trifluoroacetophenone;
1-(2,4,5-Trifluorophenyl)ethanone;
1-(2,4,5-trifluorophenyl)ethanone
精确分子量/精确质量:
174.02900
极性分子表面积/PSA:
17.07000
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:
MFCD00061193
EINECS:
207-220-8
PubChem:
24860861
InChI:
InChI=1/C8H5F3O/c1-4(12)5-2-7(10)8(11)3-6(5)9/h2-3H,1H3

物化性质展开↓

外观与性状:
透明黄色液体
密度:
1.331 g/mL at 25 °C(lit.)
熔点:
-7
沸点:
76 °C
闪点:
160 °F
折射率:
n20/D 1.472(lit.)
蒸汽压:
0.335mmHg at 25°C
存储条件/存储方法:

保持贮藏器密封、储存在阴凉、干燥的地方,确保工作间有良好的通风或排气装置

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险反应

避免氧化物

其它信息:

1.       性状:无色液体

2.        密度(g/mL,20):1.331

3.        相对蒸汽密度(g/mL,空气=1):未确定

4.        熔点(ºC):-7

5.        沸点(ºC,常压):76

6.        沸点(ºC,KPa):未确定

7.        折射率:n20/D1.472

8.        闪点(ºC):71.1

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(Pa,20ºC):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:未确定

安全信息展开↓

海关代码:
2914700090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R36/37/38
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:
Xi:Irritant;

合成路线查看所有的合成路线

  • 367-23-7

    1,2,4-三氟苯

  • +

  • 75-36-5

    乙酰氯

  • ~88%

  • 129322-83-4

    2',4',5'-三氟苯乙酮

毒理性展开↓

生态数据:

通常对水是稍微有危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: 2 4 5 -Trifluoroacetophenone 98% Material Safety Data Sheet
Synonym: 1-(2,4,5-Trifluorphenyl)-ethanon
CAS: 129322-83-4
Section 1 - Chemical Product   MSDS Name:2 4 5 -Trifluoroacetophenone 98% Material Safety Data Sheet
Synonym:1-(2,4,5-Trifluorphenyl)-ethanon

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
129322-83-4 2,4,5-Trifluoroacetophenone 98% unlisted
Hazard Symbols: XN
Risk Phrases: 22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract.
Inhalation:
May cause respiratory tract irritation.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: 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.
Ingestion:
Get medical aid. 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:

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.
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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 129322-83-4: 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 minimize contact with skin.
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: Liquid
Color: clear yellow
Odor: Aromatic odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 76 - 79 deg C @ 760.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: > 100 deg C (> 212.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: 0.5 G/L WATER(20C)
Specific Gravity/Density: 1.3800g/cm3
Molecular Formula: C8H5F3O
Molecular Weight: 174.12

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stability unknown.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 129322-83-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,4,5-Trifluoroacetophenone - 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: XN
Risk Phrases:
R 22 Harmful if swallowed.
Safety Phrases:
WGK (Water Danger/Protection)
CAS# 129322-83-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 129322-83-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 129322-83-4 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:2914700090

概述:
2914700090 其他酮及醌的卤化、磺化衍生物(包括硝化和亚硝化衍生物). 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, 丙酮报明包装
摘要/Summary:
HS: 2914700090 halogenated, sulphonated, nitrated or nitrosated derivatives of ketones and quinones, whether or not with other oxygen function Tax rebate rate:9.0% Supervision conditions:none VAT:17.0% 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:36.26

2、摩尔体积(cm3/mol):133.5

3、等张比容(90.2K):313.8

4、表面张力(dyne/cm):30.4

5、介电常数:无可用的

6、极化率(10-24cm3):14.37

7、单一同位素质量:174.029249Da

8、标称质量:174Da

9、平均质量:174.1199Da

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:0

3.氢键受体数量:4

4.可旋转化学键数量:1

5.互变异构体数量:2

6.拓扑分子极性表面积17.1

7.重原子数量:12

8.表面电荷:0

9.复杂度:183

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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