2-氯-6-甲基-4-(三氟甲基)吡啶

2-氯-6-甲基-4-(三氟甲基)吡啶 基本信息
CAS号 22123-14-4 分子式 C7H5ClF3N
分子量 195.57000 精确质量  195.00600
PSA  12.89000 LogP  3.06220

基本信息 展开↓

CAS号:
22123-14-4
3D弹球模型:
立即前往扯扯看
分子式:
C7H5ClF3N
分子量:
195.57000
中文名称:
2-氯-6-甲基-4-(三氟甲基)吡啶
英文名称:
2-Chloro-6-methyl-4-(trifluoromethyl)pyridine
中文别名:
2-氯-6-甲基-4-(三氟甲基)吡啶;
Bromoacetyl Chloride;
2-Methoxy-5-sulfamoybenzoic acid;
2-methoxy-5-sulfamoylbenzoate;
2-Methoxy-5-sulfamoyl benzoic acid;
2-Methoxy-5-sulfamoylbenzoic acid;
2-Cyanide Benzyl Bromide;
alpha-Bromo-o-tolunitrile;
SC 7031 phosphate;
UNII-N6BOM1935W;
alpha-(2-(Diisopropylamino)ethyl)-alpha-phenyl-2-pyridineacetamide phosphate (1:1);
alpha-(2-Diisopropylaminoethyl)-alpha-phenyl-2-pyridineacetamide phosphate;
2-(1-(Ammoniocarbonyl)-3-(diisopropylammonio)-1-phenylpropyl)pyridinium phosphate;
2-Pyridineacetamide, alpha-(2-(bis(1-methylethyl)amino)ethyl)-alpha-phenyl-, phosphate (1:1);
2-Pyridineacetamide, alpha-(2-(bis(1-methylethyl)amino)ethyl)-alpha-phenyl-, phosphate (9CI);
2-Pyridineacetamide, alpha-(2-(diisopropylamino)ethyl)-alpha-phenyl-, phosphate;
4-(dipropan-2-ylamino)-2-phenyl-2-(pyridin-2-yl)butanamide;
4-(dipropan-2-ylamino)-2-phenyl-2-(pyridin-2-yl)butanamide phosphate (1:1)
英文别名:
2-Chloro-6-methyl-4-(trifluoromethyl)pyridine;
2-chloro-6-methyl-4-trifluoromethylpyridine
精确分子量/精确质量:
195.00600
极性分子表面积/PSA:
12.89000
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:
InChI=1/C7H4FNO/c8-5-1-2-7-6(3-5)9-4-10-7/h1-4H

生产制备方法及用途展开↓

合成制备方法



用途



物化性质展开↓

密度:
1.354g/cm3
沸点:
66 °C
闪点:
64.5ºC
折射率:
1.579
蒸汽压:
0.837mmHg at 25°C
存储条件/存储方法:


稳定性相关:


其它信息:

1. 性状:未确定

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):未确定

5. 沸点(ºC,常压):51-52

6. 沸点(ºC,5.2kPa): 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(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:
2933399090
危险类别码:
R20/21/22;R36/37/38
安全说明:
S23-S36/37/39-S45-S26
安全标志:
S23:不要吸入蒸汽。
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
:
危险标志:
Xn: Harmful;

合成路线查看所有的合成路线

  • 75-16-1

    甲基溴化镁

  • +

  • 39890-98-7

    2,6-二氯-4-(三氟甲基)吡啶

  • ~73%

  • 22123-14-4

    2-氯-6-甲基-4-(三氟甲基)吡啶

  • 676-58-4

    甲基氯化镁

  • +

  • 39890-98-7

    2,6-二氯-4-(三氟甲基)吡啶

  • ~59%

  • 22123-14-4

    2-氯-6-甲基-4-(三氟甲基)吡啶

毒理性展开↓

毒理学数据:


生态数据:


MSDS 展开↓

Name: 2-Chloro-6-methyl-4-(trifluoromethyl)pyridine 97% Material Safety Data Sheet
Synonym:
CAS: 22123-14-4
Section 1 - Chemical Product   MSDS Name:2-Chloro-6-methyl-4-(trifluoromethyl)pyridine 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
22123-14-4 2-Chloro-6-methyl-4-(trifluoromethyl)p 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.Air sensitive.
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:
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.
Store under an inert atmosphere.

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# 22123-14-4: 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: colorless
Odor: perceptible odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 68 deg C @10mmHg
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: C7H5ClF3N
Molecular Weight: 196

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

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 22123-14-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Chloro-6-methyl-4-(trifluoromethyl)pyridine - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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# 22123-14-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 22123-14-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 22123-14-4 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:2933399090

概述:
2933399090. 其他结构含非稠合吡啶环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素:
品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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:39.04

2、   摩尔体积(cm3/mol)144.3

3、   等张比容(90.2K)332.1

4、   表面张力(dyne/cm)27.9

5、   极化率(10-24cm3)15.47

 

计算化学数据


1.疏水参数计算参考值(XlogP):3.1

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:0

5.互变异构体数量:无

6.拓扑分子极性表面积12.9

7.重原子数量:12

8.表面电荷:0

9.复杂度:159

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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