122454-46-0

• 常用中文名：3-氧代-3-[4-(三氟甲氧基)苯基]丙腈
• 常用英文名：4-(Trifluoromethoxy)benzoylacetonitrile
• CAS号：122454-46-0
• 分子式：C₁₀H₆F₃NO₂
• 分子量：229.155
• 发布时间：2018-05-31 08:00:00
• 更新时间：2024-01-02 14:04:43

名称

• 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

物化性质

• 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

MSDS

Name: 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile 97% Material Safety Data Sheet Synonym: CAS: 122454-46-0 Section 1 - Chemical Product MSDS Name:3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 122454-46-0 3-Oxo-3-[4-(trifluoromethoxy)phenyl]pr 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. 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

安全

• 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

合成路线

143-33-9 103962-10-3 ~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

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海关

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%