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| 中文名 | 间三氟甲氧基苯甲酰乙腈 |
|---|---|
| 英文名 | 3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile |
| 中文别名 | 3-(三氟甲基)苯甲酰乙腈 |
| 英文别名 |
3-Oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
β-Oxo-3-(trifluoromethyl)benzenepropanenitrile 3-Oxo-3-[3-(trifluoromethyl)phenyl]propionitrile NC1VR CXFFF Benzenepropanenitrile, β-oxo-3-(trifluoromethyl)- 3-Oxo-3-(3-(trifluoromethyl)phenyl)propanenitrile MFCD00052315 3-(Trifluoromethyl)benzoylacetonitrile |
| 密度 | 1.3±0.1 g/cm3 |
|---|---|
| 沸点 | 280.0±40.0 °C at 760 mmHg |
| 熔点 | 60-62°C |
| 分子式 | C10H6F3NO |
| 分子量 | 213.156 |
| 闪点 | 123.1±27.3 °C |
| 精确质量 | 213.040146 |
| PSA | 40.86000 |
| LogP | 2.03 |
| 蒸汽压 | 0.0±0.6 mmHg at 25°C |
| 折射率 | 1.469 |
| 储存条件 | 保持贮藏器密封 放入紧密的贮藏器内，储存在阴凉，干燥的地方 |
| 稳定性 | 如果遵照规格使用和储存则不会分解 避免接触氧化物，碱，酸 |
| 分子结构 | 1、 摩尔折射率：45.80 2、 摩尔体积（m3/mol）：164.3 3、 等张比容（90.2K）：397.7 4、 表面张力（dyne/cm）：34.2 5、 极化率（10 -24cm 3）：18.15 |
| 计算化学 | 1.疏水参数计算参考值（XlogP）:2.4 2.氢键供体数量:0 3.氢键受体数量:5 4.可旋转化学键数量:2 5.互变异构体数量:2 6.拓扑分子极性表面积40.9 7.重原子数量:15 8.表面电荷:0 9.复杂度:289 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℃）：未确定 3. 相对蒸汽密度（g/mL,空气=1）：未确定 4. 熔点（ºC）：58-63 5. 沸点（ºC,常压）：未确定 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 |
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# 27328-86-5: 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: pale yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 58 - 60 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: C10H6F3NO Molecular Weight: 213 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents, reducing agents, acids, bases. 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# 27328-86-5 unlisted. LD50/LC50: Not available. Carcinogenicity: 3-Oxo-3-[3-(Trifluoromethyl)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 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# 27328-86-5: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 27328-86-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 27328-86-5 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A |
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生态学数据: 对水是稍微危害的，若无政府许可，勿将材料排入周围环境
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| 危害码 (欧洲) | Xn:Harmful; |
|---|---|
| 风险声明 (欧洲) | R20/21/22;R36/37/38 |
| 安全声明 (欧洲) | S26-S36/37/39 |
| 危险品运输编码 | 3439 |
| 包装等级 | III |
| 海关编码 | 2926909090 |
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27328-86-5 |
| 文献：Nihon Nohyaku Co., Ltd. Patent: EP1544202 A1, 2005 ; Location in patent: Page/Page column 36 ; |
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27328-86-5 |
| 文献：Kim, Ikyon; Song, Jong Hwan; Park, Chang Min; Jeong, Joon Won; Kim, Hyung Rae; Ha, Jin Ryul; No, Zaesung; Hyun, Young-Lan; Cho, Young Sik; Sook Kang, Nam; Jeon, Dong Ju Bioorganic and Medicinal Chemistry Letters, 2010 , vol. 20, # 3 p. 922 - 926 |
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| 文献：Ridge; Hanifin; Harten; Johnson; Menschik; Nicolau; Sloboda; Watts Journal of Medicinal Chemistry, 1979 , vol. 22, # 11 p. 1385 - 1389 |
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| 文献：Baraldi, Pier Giovanni; Zaid, Abdel Naser; Lampronti, Ilaria; Fruttarolo, Francesca; Pavani, Maria Giovanna; Tabrizi, Mojgan Aghazadhe; Shryock, John C.; Leung, Edward; Romagnoli, Romeo Bioorganic and Medicinal Chemistry Letters, 2000 , vol. 10, # 17 p. 1953 - 1957 |
| 上游产品 6 | |
|---|---|
| 下游产品 3 | |
| 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% |
![N-[3-[3-(trifluoromethyl)benzoyl]thieno[2,3-c]pyridin-2-yl]acetamide结构式](https://www.chemsrc.com/caspic/267/914644-28-3.png)