653-30-5

• 常用中文名：2,3,4,5,6-五氟苯基乙腈
• 常用英文名：(Pentafluorophenyl)acetonitrile
• CAS号：653-30-5
• 分子式：C₈H₂F₅N
• 分子量：207.100
• 发布时间：2018-02-12 08:00:00
• 更新时间：2024-01-03 10:20:53
• 【用途一】
  医药、农药、液晶材料中间体。

名称

• 中文名: 5-氟苯乙睛
• 英文名: 2,3,4,5,6-Pentafluorophenylacetonitrile
• 中文别名: 五氟苯乙腈; 2,3,4,5,6-五氟苯基乙腈
• 英文别名: (2,3,4,5,6-Pentafluorophenyl)acetonitrile; Benzeneacetonitrile, 2,3,4,5,6-pentafluoro-; MFCD00013814; 2,3,4,5,6-pentafluorophenylacetonitrile; EINECS 211-498-6; (Pentafluorophenyl)acetonitrile

物化性质

• 密度: 1.5±0.1 g/cm3
• 沸点: 222.8±0.0 °C at 760 mmHg
• 分子式: C₈H₂F₅N
• 分子量: 207.100
• 闪点: 72.6±25.9 °C
• 精确质量: 207.010742
• PSA: 23.79000
• LogP: 1.63
• 外观性状: 透明淡黄色液体
• 蒸汽压: 0.1±0.4 mmHg at 25°C
• 折射率: 1.435
• 储存条件:

  存放在密封容器内，并放在阴凉，干燥处。储存的地方必须远离氧化剂。

• 稳定性:

  远离氧化物。

• 分子结构:

  1、 摩尔折射率：35.68

  2、 摩尔体积（m³/mol）：136.6

  3、 等张比容（90.2K）：327.7

  4、 表面张力（dyne/cm）：33.0

  5、 极化率（10^-24cm³）：14.14

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.1

  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:1

  5.互变异构体数量:无

  6.拓扑分子极性表面积23.8

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:233

  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：无色或者黄色的透明液体。

  2. 密度（g/mL,25/4℃）：1.610

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：未确定

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：1.439

  8. 闪点（ºC）：＞110

  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：不溶于水

MSDS

Name: 2 3 4 5 6-Pentafluorophenylacetonitrile Material Safety Data Sheet Synonym: CAS: 653-30-5 Section 1 - Chemical Product MSDS Name:2 3 4 5 6-Pentafluorophenylacetonitrile Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 653-30-5 2,3,4,5,6-Pentafluorophenylacetonitril 100 211-498-6 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.The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May be harmful if swallowed. Inhalation: Causes respiratory tract irritation. May be harmful if inhaled. Chronic: No information found. Section 4 - FIRST AID MEASURES Eyes: Immediately 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. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Ingestion: If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Extinguishing Media: Use extinguishing media most appropriate for the surrounding fire. In case of fire, use carbon dioxide, dry chemical powder or appropriate foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Use only in a well-ventilated area. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Wash clothing before reuse. Storage: Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. 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# 653-30-5: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Liquid Color: clear, colorless Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 107.0 - 111.0 deg C @ 17.00mm Freezing/Melting Point: Not available. Autoignition Temperature: Not available. Flash Point: 109 deg C ( 228.20 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: 1.6100g/cm3 Molecular Formula: C8H2F5N Molecular Weight: 207.10 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, excess heat. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, oxides of nitrogen, irritating and toxic fumes and gases, carbon dioxide, hydrogen fluoride gas. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 653-30-5 unlisted. LD50/LC50: Not available. CAS# Oral, rat: LD50 = 270 mg/kg.; Inhalation, rat: LC50: = 430 mg/m3/2H.; Dermal, rabbit: LD50 = 270 mg/kg. The toxicity of this product is partially based on the hazards associated with phenylacetonitrile. Carcinogenicity: 2,3,4,5,6-Pentafluorophenylacetonitrile - 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 Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material. 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# 653-30-5: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 653-30-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 653-30-5 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: 勿将材料排入水渠

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H302 + H312 + H332-H315-H319-H335
• 警示性声明: P261-P280-P305 + P351 + P338
• 个人防护装备: Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter
• 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-S37/39
• 危险品运输编码: 3276
• WGK德国: 3
• 包装等级: III
• 危险类别: 6.1
• 海关编码: 2926909090

上下游产品

上游产品  9
1765-40-8 143-33-9 771-56-2 151-50-8
344-04-7 653-37-2 827-15-6 440-60-8
653-35-0
下游产品  6
653-21-4 653-31-6 16264-67-8 19282-55-4
653-20-3 4780-60-3

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%