4-(三氟甲氧基)苯甲酰基乙腈

4-(三氟甲氧基)苯甲酰基乙腈 基本信息
CAS号 122454-46-0 分子式 C10H6F3NO2
分子量 229.15500 精确质量  229.03500
PSA  50.09000 LogP  2.68158

基本信息 展开↓

CAS号:
122454-46-0
3D弹球模型:
立即前往扯扯看
分子式:
C10H6F3NO2
分子量:
229.15500
中文名称:
4-(三氟甲氧基)苯甲酰基乙腈
英文名称:
4-(Trifluoromethoxy)benzoyl acetonitrile
中文别名:
4-(三氟甲氧基)苯甲酰基乙腈;
3-氧-3-[4-(三氟甲氧基)苯基]丙腈
英文别名:
4-(Trifluoromethoxy)benzoyl acetonitrile;
3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile;
3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile
精确分子量/精确质量:
229.03500
极性分子表面积/PSA:
50.09000
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。
InChI:
The Key: IYZQGBBCANKWMX-UHFFFAOYSA-N

物化性质展开↓

密度:
1.338 g/cm3
熔点:
82-84°C
沸点:
315.4ºC at 760 mmHg
闪点:
144.6ºC
其它信息:

1.        性状:未确定

2.         密度(g/mL,20):未确定

3.         相对蒸汽密度(g/mL,空气=1):未确定

4.         熔点(ºC):82-84

5.         沸点(ºC,常压):未确定

6.         沸点(ºC,KPa):未确定

7.         折射率:未确定

8.         闪点(ºC):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(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:
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:
T

合成路线查看所有的合成路线

  • 143-33-9

    氰化钠

  • +

  • 103962-10-3

    2-溴-1-4-(三氟甲氧基)苯基乙酮

  • ~87%

  • 122454-46-0

    4-(三氟甲氧基)苯甲酰基乙腈

MSDS 展开↓

Name: 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile 97% Material Safety Data Sheet
Synonym:
CAS: 122454-46-0
Section 1 - Chemical Product   MSDS Name:3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
122454-46-0 3-Oxo-3-[4-(trifluoromethoxy)phenyl]pr 97% unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes 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:
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.
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:
Vacuum or sweep up material and place into a suitable disposal 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:
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# 122454-46-0: 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: Solid
Color: cream
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 82.5 - 84 deg C
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: C10H6F3NO2
Molecular Weight: 229

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Reducing agents, strong oxidizing agents.
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# 122454-46-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile - 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, SOLID, 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.
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 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 122454-46-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 122454-46-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 122454-46-0 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:47.96

2、摩尔体积(cm3/mol):171.2

3、等张比容(90.2K):420.8

4、表面张力(dyne/cm):36.4

5、介电常数:无可用的

6、极化率(10-24cm3):19.01

7、单一同位素质量:229.035063 Da

8、标称质量:229 Da

9、平均质量:229.1553 Da

计算化学数据


1.疏水参数计算参考值(XlogP):2.7

2.氢键供体数量:0

3.氢键受体数量:6

4.可旋转化学键数量:3

5.互变异构体数量:2

6.拓扑分子极性表面积50.1

7.重原子数量:16

8.表面电荷:0

9.复杂度:297

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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    2-溴-1-4-(三氟甲氧基)苯基乙酮

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