116492-97-8

• 常用中文名：3,3-双(甲硫基)-2-[3-(三氟甲基)苯甲醛]丙烯晴
• 常用英文名：3,3-bis(methylthio)-2-[3-(trifluoromethyl)benzoyl]acrylonitrile
• CAS号：116492-97-8
• 分子式：C₁₃H₁₀F₃NOS₂
• 分子量：317.35000
• 发布时间：2018-12-02 22:27:51
• 更新时间：2024-01-09 06:05:47

名称

• 中文名: 3,3-双(甲硫基)-2-[3-(三氟甲基)苯甲醛]丙烯晴
• 英文名: 3,3-Bis(methylthio)-2-[3-(trifluoromethyl)-benzoyl]acrylonitrile
• 中文别名: 3,3-双(甲基硫代)-2-[3-(三氟甲基)苯甲酰基]丙烯腈
• 英文别名: 3,3-bis(methylsulfanyl)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile; MFCD00174303

物化性质

• 熔点: 60 °C
• 分子式: C₁₃H₁₀F₃NOS₂
• 分子量: 317.35000
• 精确质量: 317.01600
• PSA: 91.46000
• LogP: 4.34928
• 分子结构:

  1、摩尔折射率：75.44

  2、摩尔体积（cm³/mol）：235

  3、等张比容（90.2K）：597.9

  4、表面张力（dyne/cm）：41.8

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：29.9

  7、单一同位素质量：317.015589 Da

  8、标称质量：317 Da

  9、平均质量：317.3498 Da

• 计算化学:

  1.疏水参数计算参考值（XlogP）:3.9

  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:4

  5.互变异构体数量:无

  6.拓扑分子极性表面积91.5

  7.重原子数量:20

  8.表面电荷:0

  9.复杂度:444

  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）：60

  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 3-Di(methylthio)-2-[3-(trifluoromethyl)benzoyl]acrylonitrile 97+% Material Safety Data Sheet Synonym: CAS: 116492-97-8 Section 1 - Chemical Product MSDS Name:3 3-Di(methylthio)-2-[3-(trifluoromethyl)benzoyl]acrylonitrile 97+% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 116492-97-8 3,3-Di(methylthio)-2-[3-(trifluorometh >97 unlisted Hazard Symbols: XN C Risk Phrases: 20/21/22 34 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful by inhalation, in contact with skin and if swallowed. Causes burns. Irritating to eyes, respiratory system and skin.Moisture sensitive. Potential Health Effects Eye: Causes eye irritation. Causes eye burns. Skin: Causes skin irritation. Harmful if absorbed through the skin. Causes skin burns. Ingestion: Harmful if swallowed. May cause irritation of the digestive tract. Causes gastrointestinal tract burns. Inhalation: Harmful if inhaled. Causes respiratory tract irritation. Causes chemical burns to the respiratory tract. 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. Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. Get medical aid immediately. Skin: Get medical aid. Get medical aid immediately. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: Do not induce vomiting. Get medical aid. Get medical aid immediately. Wash mouth out with water. Inhalation: Get medical aid immediately. 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 foam, dry chemical, or carbon dioxide. 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. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood. Storage: Store in a cool, dry place. Store in a tightly closed container. Corrosives area. Store under nitrogen. 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# 116492-97-8: 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: yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 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: C15H17N3O2S Molecular Weight: 317.34 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials, exposure to moist air or water. Incompatibilities with Other Materials: Strong oxidizing agents, bases, amines. Hazardous Decomposition Products: Hydrogen chloride, chlorine, hydrogen cyanide, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide, acrid smoke and fumes. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 116492-97-8 unlisted. LD50/LC50: Not available. Carcinogenicity: 3,3-Di(methylthio)-2-[3-(trifluoromethyl)benzoyl]acrylonitrile - 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 C Risk Phrases: R 20/21/22 Harmful by inhalation, in contact with skin and if swallowed. R 34 Causes burns. 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 Wear suitable protective clothing and gloves. S 36/37/39 Wear suitable protective clothing, gloves and eye/face protection. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 116492-97-8: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 116492-97-8 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 116492-97-8 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
• 危险品运输编码: 3439
• 海关编码: 2930909090

海关

海关编码	2930909090
中文概述	2930909090. 其他有机硫化合物. 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:30.0%
申报要素	品名, 成分含量, 用途
Summary	2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%