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| 中文名 | 4-(三氟甲氧基)苯甲酰基乙腈 |
|---|---|
| 英文名 | 4-(Trifluoromethoxy)benzoyl acetonitrile |
| 中文别名 | 3-氧-3-[4-(三氟甲氧基)苯基]丙腈 |
| 英文别名 |
3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile
β-Oxo-4-(trifluoromethoxy)benzenepropanenitrile Benzenepropanenitrile, β-oxo-4-(trifluoromethoxy)- 4-(Trifluoromethoxy)benzoylacetonitrile NC1VR DOXFFF MFCD00052146 |
| 密度 | 1.3±0.1 g/cm3 |
|---|---|
| 沸点 | 315.4±42.0 °C at 760 mmHg |
| 熔点 | 82-84°C |
| 分子式 | C10H6F3NO2 |
| 分子量 | 229.155 |
| 闪点 | 144.6±27.9 °C |
| 精确质量 | 229.035065 |
| PSA | 50.09000 |
| LogP | 2.08 |
| 蒸汽压 | 0.0±0.7 mmHg at 25°C |
| 折射率 | 1.472 |
| 储存条件 | 2-8°C， 密封， 干燥 |
| 分子结构 | 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 | 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 |
| 更多 | 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 |
Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
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 |
| 危害码 (欧洲) | T |
|---|---|
| 风险声明 (欧洲) | R20/21/22 |
| 安全声明 (欧洲) | S26-S36/37/39 |
| 危险品运输编码 | 3439 |
| 海关编码 | 2926909090 |
|
~87%
122454-46-0 |
| 文献：Joubran, Lida; Jackson, W. Roy; Campi, Eva M.; Robinson, Andrea J.; Wells, Bradley A.; Godfrey, Peter D.; Callaway, Jennifer K.; Jarrott, Bevyn Australian Journal of Chemistry, 2003 , vol. 56, # 6 p. 597 - 605 |
| 上游产品 2 | |
|---|---|
| 下游产品 0 | |
| 海关编码 | 2926909090 |
|---|---|
| 中文概述 | 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 |
| 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% |
