3-(三氟甲基)苯氧基乙腈

3-(三氟甲基)苯氧基乙腈 基本信息
CAS号 2145-31-5 分子式 C9H6F3NO
分子量 201.14500 精确质量  201.04000
PSA  33.02000 LogP  2.60778

基本信息 展开↓

CAS号:
2145-31-5
3D弹球模型:
立即前往扯扯看
分子式:
C9H6F3NO
分子量:
201.14500
中文名称:
3-(三氟甲基)苯氧基乙腈
英文名称:
2-[3-(trifluoromethyl)phenoxy]acetonitrile
中文别名:
3-(三氟甲基)苯氧基乙腈;
2-(间三氟甲基苯氧基)乙腈
英文别名:
2-[3-(trifluoromethyl)phenoxy]acetonitrile;
3-(trifluoromethyl)phenoxyacetonitrile;
2-[3-(trifluoromethyl)phenoxy]ethanenitrile;
trifluoromethylphenoxyacetonitrile;
(3-Trifluormethylphenoxy)acetonitril
精确分子量/精确质量:
201.04000
极性分子表面积/PSA:
33.02000
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:
MFCD00052929
BRN:
2103990
InChI:
The Key: UGZFDPFADQHEMW-UHFFFAOYSA-N

物化性质展开↓

密度:
1.282g/cm3
沸点:
84°C 0,5mm
闪点:
82-84°C/0.5mm
折射率:
1.461
蒸汽压:
0.00452mmHg at 25°C
其它信息:

1.      性状:无色到黄色的液体

2.      密度(g/mL,25ºC):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):未确定

5.      沸点(ºC,常压):未确定

6.      沸点(ºC, 0.5mmHg):82-84

7.      折射率nD20):未确定

8.      闪点(ºF未确定

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,100ºC):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:不混溶

安全信息展开↓

包装等级:
III
风险类别:
6.1
海关代码:
2926909090
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:Harmful;

合成路线查看所有的合成路线

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    6-溴喹喔啉

  • +

  • 107-14-2

    氯乙腈

  • ~98%

  • 2145-31-5

    3-(三氟甲基)苯氧基乙腈

  • 98-17-9

    6-溴喹喔啉

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    碳酸钾

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  • 107-14-2

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  • 2145-31-5

    3-(三氟甲基)苯氧基乙腈

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-[3-(Trifluoromethyl)phenoxy]acetonitrile 97% Material Safety Data Sheet
Synonym:
CAS: 2145-31-5
Section 1 - Chemical Product   MSDS Name:2-[3-(Trifluoromethyl)phenoxy]acetonitrile 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
2145-31-5 2-[3-(Trifluoromethyl)phenoxy]acetonit 97% unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
Chronic:
Not available.

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:
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# 2145-31-5: Personal Protective Equipment Eyes: Not available.
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: Liquid
Color: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 84 deg C @0.5mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H6F3NO
Molecular Weight: 201

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, acids.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 2145-31-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-[3-(Trifluoromethyl)phenoxy]acetonitrile - 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: NITRILES, LIQUID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 2145-31-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 2145-31-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2145-31-5 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:2926909090

概述:
2926909090 其他腈基化合物. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% 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:42.45

2   摩尔体积(m3/mol):156.8

3   等张比容(90.2K):369.2

4   表面张力(dyne/cm):30.7

5 极化率(10-24cm3):16.83

计算化学数据


1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:0

3.氢键受体数量:5

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33

7.重原子数量:14

8.表面电荷:0

9.复杂度:230

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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