27328-86-5

• 常用中文名：2'-氰基-3-三氟甲基苯乙酮
• 常用英文名：3-Oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
• CAS号：27328-86-5
• 分子式：C₁₀H₆F₃NO
• 分子量：213.156
• 发布时间：2018-02-28 08:00:00
• 更新时间：2024-01-04 16:30:54
• 下载msds

名称

• 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-(triflu​oromethyl​)phenyl]p​ropionit​rile; NC1VR CXFFF; Benzenepropanenitrile, β-oxo-3-(trifluoromethyl)-; 3-Oxo-3-(3-(trifluoromethyl)phenyl)propanenitrile; MFCD00052315; 3-(Trifluoromethyl)benzoylacetonitrile

物化性质

• 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

MSDS

Name: 3-Oxo-3-[3-(Trifluoromethyl)phenyl]propanenitrile 97% Material Safety Data Sheet Synonym: CAS: 27328-86-5 Section 1 - Chemical Product MSDS Name:3-Oxo-3-[3-(Trifluoromethyl)phenyl]propanenitrile 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 27328-86-5 3-Oxo-3-[3-(Trifluoromethyl)phenyl]pro 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# 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

毒性和生态

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

安全

• 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

合成路线

2557-13-3 75-05-8 ~93% 27328-86-5

文献：Nihon Nohyaku Co., Ltd. Patent: EP1544202 A1, 2005 ; Location in patent: Page/Page column 36 ;

76783-59-0 75-05-8 ~% 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

368-77-4 ~% 27328-86-5

文献：Ridge; Hanifin; Harten; Johnson; Menschik; Nicolau; Sloboda; Watts Journal of Medicinal Chemistry, 1979 , vol. 22, # 11 p. 1385 - 1389

151-50-8 2003-10-3 ~% 27328-86-5

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

上下游产品

上游产品  6
2557-13-3 75-05-8 76783-59-0 368-77-4
151-50-8 2003-10-3
下游产品  3
82360-94-9 209224-91-9 914644-28-3

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%