5-Pyrimidinecarboxylicacid, 4-chloro-2-(trifluoromethyl)-, ethyl ester
- 中文别名：2-三氟甲基-4-氯嘧啶-5-羧酸乙酯
- 中文释义：2-三氟甲基-4-氯嘧啶-5-羧酸乙酯;4-氯-2-三氟甲基嘧啶-5-乙基羧酸盐;2-三氟甲基-4-氯嘧啶-5-甲酸乙酯;2-三氟甲基-4-氯-5-嘧啶甲酸乙酯;4-氯-2-三氟甲基嘧啶-5-甲酸乙酯
- 英文别名：Ethyl 4-chloro-2-trifluoromethylpyrimidine-5-carboxylate;
Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate
- CAS No.：720-01-4
- 分子式：C8H6ClF3N2O2
- 分子量：254.59
- 精确分子量：254.00700
- PSA：52.08000
- MDL：MFCD00173897
- InChI：InChI=1/C8H6ClF3N2O2/c1-2-16-6(15)4-3-13-7(8(10,11)12)14-5(4)9/h3H,2H2,1H3
- 分子结构式：
物化性质
- 密度：
- 1.449g/cm3
- 熔点：
- 36 °C
- 沸点：
- 95 °C
- 闪点：
- 93.292ºC
- 折射率：
- 1.466
- 其它信息：
1. 性状：未确定
2. 密度（g/mL,25/4℃）：1.45
3. 相对蒸汽密度（g/mL,空气=1）：未确定
4. 熔点（ºC）：36-37
5. 沸点（ºC,常压）：95
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
- 密度：
- 1.449g/cm3
- 熔点：
- 36 °C
- 沸点：
- 95 °C
- 闪点：
- 93.292ºC
- 折射率：
- 1.466
- 其它信息：
1. 性状：未确定
2. 密度（g/mL,25/4℃）：1.45
3. 相对蒸汽密度（g/mL,空气=1）：未确定
4. 熔点（ºC）：36-37
5. 沸点（ºC,常压）：95
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
MSDS
| Name: | Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate 97% Material Safety Data Sheet |
| Synonym: | |
| CAS: | 720-01-4 |
Section 1 - Chemical Product MSDS Name:Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate 97% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
| CAS# | Chemical Name | content | EINECS# |
| 720-01-4 | Ethyl 4-chloro-2-(trifluoromethyl)pyri | 97% | unlisted |
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. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
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# 720-01-4: 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: Solid
Color: colorless - pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 84 deg C @15mmHg
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: C8H6ClF3N2O2
Molecular Weight: 255
Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, bases, amines.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 720-01-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate - 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: 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# 720-01-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 720-01-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 720-01-4 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
中国海关编码：2933599090
- 概述：
- 2933599090. 其他结构上有嘧啶环的化合物(包括其他结构上有哌嗪环的化合物. 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：
- 2933599090. other compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring 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
分子结构数据
1、 摩尔折射率：48.71
2、 摩尔体积（m3/mol）：175.7
3、 等张比容（90.2K）：433.2
4、 表面张力（dyne/cm）：36.9
5、 介电常数：
6、 偶极距（10-24cm3）：
7、 极化率：19.31
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:0
3.氢键受体数量:7
4.可旋转化学键数量:3
5.互变异构体数量:无
6.拓扑分子极性表面积52.1
7.重原子数量:16
8.表面电荷:0
9.复杂度:262
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
