720-01-4

• 常用中文名：4-氯-2-三氟甲基嘧啶-5-甲酸乙酯
• 常用英文名：Ethyl 4-chloro-2-trifluoromethylpyrimidine-5-carboxylate
• CAS号：720-01-4
• 分子式：C₈H₆ClF₃N₂O₂
• 分子量：254.594
• 相关类别： 医药中间体 杂环化合物 嘧啶类化合物 氯嘧啶
• 发布时间：2018-12-24 10:34:02
• 更新时间：2024-01-31 16:42:56
• 下载msds

名称

• 中文名: 2-三氟甲基-4-氯嘧啶-5-羧酸乙酯
• 英文名: Ethyl 4-chloro-2-trifluoromethylpyrimidine-5-carboxylate
• 中文别名: 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-(trifluoromethyl)pyrimidine-5-carboxylate; MFCD00173897; ethyl4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate

物化性质

• 密度: 1.4±0.1 g/cm3
• 沸点: 230.6±40.0 °C at 760 mmHg
• 熔点: 36 °C
• 分子式: C₈H₆ClF₃N₂O₂
• 分子量: 254.594
• 闪点: 93.3±27.3 °C
• 精确质量: 254.006989
• PSA: 52.08000
• LogP: 1.51
• 蒸汽压: 0.1±0.5 mmHg at 25°C
• 折射率: 1.466
• 储存条件: -20℃，密封
• 分子结构:

  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 ^-24cm ³）：

  7、 极化率：19.31

• 计算化学:

  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

• 更多:

  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

安全

• 危害码 (欧洲): Xi:Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36/37/39-S37/39
• 海关编码: 2933599090

合成路线

343-67-9 ~98% 720-01-4

文献：SmithKline Beecham p.l.c. Patent: US2004/167142 A1, 2004 ; Location in patent: Page/Page column 23 ;

87-13-8 ~% 720-01-4

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 10, # 15 p. 1645 - 1648

海关

海关编码	2933599090
中文概述	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
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%