1-(2-三氟甲基苯基)乙醇

1-(2-三氟甲基苯基)乙醇 基本信息
CAS号 79756-81-3 分子式 C9H9F3O
分子量 190.16200 精确质量  190.06100
PSA  20.23000 LogP  2.75870

等价的CAS号:

79756-81-3,127733-44-2,127852-27-1,127852-29-3

基本信息 展开↓

CAS号:
79756-81-3
3D弹球模型:
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分子式:
C9H9F3O
分子量:
190.16200
中文名称:
1-(2-三氟甲基苯基)乙醇
英文名称:
1-[2-(Trifluoromethyl)phenyl]ethanol
中文别名:
1-(2-三氟甲基苯基)乙醇;
ALFA-甲基-2-三氟甲基苄醇
英文别名:
1-[2-(Trifluoromethyl)phenyl]ethanol;
Ä-Methyl-2-trifluoromethylbenzyl alcohol
精确分子量/精确质量:
190.06100
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。
EINECS:
279-252-0
InChI:
The Key: VGHBIJJTMFYTPY-ZCFIWIBFSA-N

物化性质展开↓

密度:
1.261 g/cm3
熔点:
40-42ºC
沸点:
114-115ºC 2mm
闪点:
89ºC
存储条件/存储方法:

存放在密封容器内,并放在阴凉,干燥处。储存的地方必须远离氧化剂,避光室温保存。

稳定性相关:

远离氧化剂,光照,热,明火,高温,火花,静电电荷,其他点火源

其它信息:

1.       性状:白色或者浅黄色块。

2.       密度(g/mL,25/4):

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):40-42

5.       沸点(ºC,常压):114-115

6.       沸点(ºC,5.2kPa):未确定

7.       折射率:未确定

8.       闪点(ºC):89.4

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:几乎不溶于水,溶于醇类,丙酮。

安全信息展开↓

危险类别码:
36/37/38
安全说明:
26-36
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。
S36:穿戴合适的防护服装。
危险标志:
Xi: Irritant;F: Flammable;

合成路线查看所有的合成路线

  • 17408-14-9

    邻三氟甲基苯乙酮

  • +

  • 67-63-0

    异丙醇

  • ~94%

  • 79756-81-3

    1-(2-三氟甲基苯基)乙醇

  • +

  • 67-64-1

    丙酮

  • 17408-14-9

    邻三氟甲基苯乙酮

  • ~61%

  • 79756-81-3

    1-(2-三氟甲基苯基)乙醇

  • 127733-45-3

    2-[1-[2-(trifluoromethyl)phenyl]ethoxycarbonyl]benzoic acid

  • 79756-81-3

    1-(2-三氟甲基苯基)乙醇

  • +

  • 79756-81-3

    1-(2-三氟甲基苯基)乙醇

毒理性展开↓

生态数据:

通常对水是不危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: alpha-Methyl-2-(trifluoromethyl)benzyl alcohol 97% Material Safety Data Sheet
Synonym:
CAS: 79756-81-3
Section 1 - Chemical Product   MSDS Name:alpha-Methyl-2-(trifluoromethyl)benzyl alcohol 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
79756-81-3 alpha-Methyl-2-(trifluoromethyl)benzyl 97 279-252-0
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be absorbed through the skin.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation.
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. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Wash clothing before reuse.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. 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:
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. Use water spray to keep fire-exposed containers cool. Containers may explode when heated.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Use water spray to cool fire-exposed containers. Use extinguishing media most appropriate for the surrounding fire.

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.
Remove all sources of ignition. Use a spark-proof tool. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. 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 heat, sparks, and flame. Keep away from sources of ignition. 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# 79756-81-3: 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: light yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 114 - 115 deg C @ 2.00mm Hg
Freezing/Melting Point: 38 - 40 deg C
Autoignition Temperature: Not available.
Flash Point: 89 deg C ( 192.20 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H9F3O
Molecular Weight: 190.17

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, ignition sources, dust generation, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents, acids, acid anhydrides, acid chlorides.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Not available.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 79756-81-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
alpha-Methyl-2-(trifluoromethyl)benzyl 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
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# 79756-81-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 79756-81-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 79756-81-3 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:42.31

2、   摩尔体积m3/mol154.0

3、   等张比容90.2K356.4

4、   表面张力dyne/cm28.6

5、   介电常数:

6、   偶极距10-24cm3

7、   极化率:16.77

计算化学数据


1.疏水参数计算参考值(XlogP):2.3

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: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:167

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:1

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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