3-(三氟甲基)苯甲酮

3-(三氟甲基)苯甲酮 基本信息
CAS号 728-81-4 分子式 C14H9F3O
分子量 250.21600 精确质量  250.06100
PSA  17.07000 LogP  3.93640

基本信息 展开↓

CAS号:
728-81-4
3D弹球模型:
立即前往扯扯看
分子式:
C14H9F3O
分子量:
250.21600
中文名称:
3-(三氟甲基)苯甲酮
英文名称:
phenyl-[3-(trifluoromethyl)phenyl]methanone
中文别名:
3-(三氟甲基)苯甲酮;
3-(三氟甲基)二苯甲酮
英文别名:
phenyl-[3-(trifluoromethyl)phenyl]methanone;
fxffr cvr;
Phenyl[3-(trifluoromethyl)phenyl]methanone;
phenyl 3-(trifluoromethyl)phenyl ketone;
3-(trifluoromethyl)-benzophenone;
m-(Trifluoromethyl)benzophenone
精确分子量/精确质量:
250.06100
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:
MFCD00000389
EINECS:
211-973-8
BRN:
1971353
InChI:
The Key: IOXDAYKKVHAKSX-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
白色粉末
密度:
1.244g/cm3
熔点:
52-53 °C(lit.)
沸点:
121-123 °C1.5 mm Hg(lit.)
闪点:
>230 °F
折射率:
1.519
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:

常温常压下稳定,避免氧化物接触

其它信息:

1.       性状:粉末

2.       密度(g/mL,25/4):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):52-53

5.       沸点(ºC,1.5mmHg):121-123

6.       沸点(ºC,5.2kPa):未确定

7.       折射率:未确定

8.       闪点(ºC):>110

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(kPa,25ºC):未确定

12.    饱和蒸气压(kPa,60ºC):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-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

合成路线查看所有的合成路线

  • 728-80-3

    3-(三氟甲基)二苯基甲醇

  • ~92%

  • 728-81-4

    3-(三氟甲基)苯甲酮

  • 2251-65-2

    3-(三氟甲基)苯甲酰氯

  • +

  • 71-43-2

  • ~85%

  • 728-81-4

    3-(三氟甲基)苯甲酮

  • 93-58-3

    苯酸甲酯

  • +

  • 98-08-8

    三氟甲苯

  • ~84%

  • 728-81-4

    3-(三氟甲基)苯甲酮

化学图谱

  1. 3-(三氟甲基)苯甲酮质谱(MS)

  2. 3-(三氟甲基)苯甲酮核磁图(13CNMR)

  3. 3-(三氟甲基)苯甲酮红外图谱(IR1)

  4. 3-(三氟甲基)苯甲酮红外图谱(IR2)

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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: 3-(Trifluoromethyl)benzophenone 99% Material Safety Data Sheet
Synonym: None
CAS: 728-81-4
Section 1 - Chemical Product   MSDS Name:3-(Trifluoromethyl)benzophenone 99% Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
728-81-4 3-(Trifluoromethyl)benzophenone 99.0 211-973-8
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.
Skin:
Causes skin irritation.
Ingestion:
Causes gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes 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. 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.
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.
Antidote: None reported.

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 appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. 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# 728-81-4: 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 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: Powder
Color: straw-colored
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 121 - 123 deg C @ 1.50mm Hg
Freezing/Melting Point: 52 - 53 deg C
Autoignition Temperature: Not available.
Flash Point: > 110 deg C (> 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C14H9F3O
Molecular Weight: 250.22

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:
Oxidizing agents, reducing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 728-81-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(Trifluoromethyl)benzophenone - 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# 728-81-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 728-81-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 728-81-4 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:61.02

2、   摩尔体积m3/mol201.0

3、   等张比容90.2K484.1

4、   表面张力dyne/cm33.6

5、   介电常数:

6、   偶极距10-24cm3

7、   极化率:24.19

计算化学数据


1.疏水参数计算参考值(XlogP):4.1

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:2

5.互变异构体数量:无

6.拓扑分子极性表面积17.1

7.重原子数量:18

8.表面电荷:0

9.复杂度:292

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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下游产品

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    1-[chloro(phenyl)methyl]-3-(trifluoromethyl)benzene

  • 56430-99-0

    氟美西诺

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