64169-67-1

• 常用中文名：1-(4-氟苯基)-1,3-二氢异苯并呋喃-5-腈
• 常用英文名：1-(4-Fluorophenyl)-1,3-dihydro isobenzofuran-5-carbonitile
• CAS号：64169-67-1
• 分子式：C₁₅H₁₀FNO
• 分子量：239.24400
• 发布时间：2018-12-31 09:40:41
• 更新时间：2024-01-03 19:48:32
• 【用途一】
  用作药物西普酞兰中间体

名称

• 中文名: 1-(4-氟苯基)-1,3-二氢异苯并呋喃-5-腈
• 英文名: rac-1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile
• 中文别名: 1-(4-氟苯基)-1,3-二氢-5-氰基苯酞 (简称:5-氰基-4-氟苯酞); 1-(4-氟苯基)-1,3-二氢异苯并呋喃-5-甲腈; 5-氰基-1-(4-氟苯基)-1,3-二氢异苯并呋喃; 西酞普兰氢溴酸盐中间体
• 英文别名: MFCD06200812; 1-(4-Fluorophenyl)-1,3-dihydro isobenzofuran-5-carbonitile

物化性质

• 密度: 1.29
• 沸点: 375°C
• 熔点: 95-97°C
• 分子式: C₁₅H₁₀FNO
• 分子量: 239.24400
• 闪点: 180.8ºC
• 精确质量: 239.07500
• PSA: 33.02000
• LogP: 3.31698
• 外观性状: 白色至淡黄色晶体粉末
• 折射率: 1.62
• 储存条件:

  存放在密封容器内，并放在阴凉，干燥处。

• 稳定性:

  远离氧化物。

• 分子结构:

  1、 摩尔折射率：65.07

  2、 摩尔体积（m³/mol）：185.2

  3、 等张比容（90.2K）：499.5

  4、 表面张力（dyne/cm）：52.9

  5、 极化率（10^-24cm³）：25.79

• 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:3

  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33

  7.重原子数量:18

  8.表面电荷:0

  9.复杂度:342

  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:1

  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：固体。

  2. 密度（g/mL,25/4℃）：1.29

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：95-97

  5. 沸点（ºC,常压）：375

  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

1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran-5- Revision number: 5 carbonitrile SAFETY DATA SHEET Section1. IDENTIFICATION Product name:1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile Revision number:5 Section2. HAZARDS IDENTIFICATION GHS classification PHYSICAL HAZARDSNot classified HEALTH HAZARDS Acute toxicity (Oral)Category 4 Category 4 Acute toxicity (Dermal) Acute toxicity (Inhalation)Category 4 Skin corrosion/irritationCategory 2 Serious eye damage/eye irritationCategory 2A ENVIRONMENTAL HAZARDSNot classified GHS label elements, including precautionary statements Pictograms or hazard symbols Signal wordWarning Harmful if swallowed, in contact with skin or if inhaled Hazard statements Causes skin irritation Causes serious eye irritation Precautionary statements: [Prevention]Avoid breathing dust/fume/gas/mist/vapours/spray. Use only outdoors or in a well-ventilated area. Do not eat, drink or smoke when using this product. Wash hands thoroughly after handling. Wear protective gloves and eye/face protection. [Response]IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing. Call a POISON CENTER or doctor/physician if you feel unwell. IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell. Rinse mouth. IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. If eye irritation persists: Get medical advice/attention. IF ON SKIN: Gently wash with plenty of soap and water. If skin irritation occurs: Get medical advice/attention. Wash contaminated clothing before reuse. Call a POISON CENTER or doctor/physician if you feel unwell. carbonitrile Section2. HAZARDS IDENTIFICATION [Disposal]Dispose of contents/container through a waste management company authorized by the local government. Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substance/mixture:Substance Components:1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile >98.0%(GC) Percent: CAS Number:64169-67-1 Chemical Formula:C15H10FNO Section4. FIRST AID MEASURES Inhalation:Remove victim to fresh air and keep at rest in a position comfortable for breathing. Call a POISON CENTER or doctor/physician if you feel unwell. Remove/Take off immediately all contaminated clothing. Gently wash with plenty of Skin contact: soap and water. If skin irritation or rash occurs: Get medical advice/attention. Rinse cautiously with water for several minutes. Remove contact lenses, if present Eye contact: and easy to do. Continue rinsing. If eye irritation persists: Get medical advice/attention. Ingestion:Call a POISON CENTER or doctor/physician if you feel unwell. Rinse mouth. Protection of first-aiders:A rescuer should wear personal protective equipment, such as rubber gloves and air- tight goggles. Section5. FIRE-FIGHTING MEASURES Suitable extinguishingDry chemical, foam, water spray, carbon dioxide. media: Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing method according to the surrounding situation is used. Uninvolved persons should evacuate to a safe place. In case of fire in the surroundings: Remove movable containers if safe to do so. Special protectiveWhen extinguishing fire, be sure to wear personal protective equipment. equipment for firefighters: Section6. ACCIDENTAL RELEASE MEASURES Personal precautions,Use personal protective equipment. Keep people away from and upwind of spill/leak. protective equipment and Entry to non-involved personnel should be controlled around the leakage area by emergency procedures: roping off, etc. Environmental precautions: Prevent product from entering drains. Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it. containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with up: appropriate laws and regulations. Section7. HANDLING AND STORAGE Precautions for safe handling Handling is performed in a well ventilated place. Wear suitable protective equipment. Technical measures: Prevent dispersion of dust. Wash hands and face thoroughly after handling. Use a local exhaust if dust or aerosol will be generated. Advice on safe handling: Avoid contact with skin, eyes and clothing. Conditions for safe storage, including any incompatibilities Keep container tightly closed. Store in a freezer. Storage conditions: Store locked up. Store away from incompatible materials such as oxidizing agents. Heat-sensitive Comply with laws. Packaging material: carbonitrile Section8. EXPOSURE CONTROLS / PERSONAL PROTECTION Engineering controls:Install a closed system or local exhaust as possible so that workers should not be exposed directly. Also install safety shower and eye bath. Personal protective equipment Respiratory protection: Dust respirator, self-contained breathing apparatus(SCBA), supplied air respirator, etc. Use respirators approved under appropriate government standards and follow local and national regulations. Hand protection:Impervious gloves. Safety goggles. A face-shield, if the situation requires. Eye protection: Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires. Section9. PHYSICAL AND CHEMICAL PROPERTIES Physical state (20°C):Solid Crystal- Powder Form: Colour:Very pale yellow - Pale yellow Odour:No data available pH: No data available Melting point/freezing point:100°C Boiling point/range:No data available Flash point:No data available Flammability or explosive limits: Lower:No data available Upper:No data available Relative density:No data available Solubility(ies): [Water]No data available [Other solvents]No data available Section10. STABILITY AND REACTIVITY Stable under proper conditions. Chemical stability: Possibility of hazardous No special reactivity has been reported. reactions: Incompatible materials: Oxidizing agents Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), Hydrogen fluoride products: Section11. TOXICOLOGICAL INFORMATION Acute Toxicity:No data available Skin corrosion/irritation: No data available Serious eyeNo data available damage/irritation: Germ cell mutagenicity: No data available Carcinogenicity: IARC =No data available NTP =No data available Reproductive toxicity:No data available Section12. ECOLOGICAL INFORMATION Ecotoxicity: Fish:No data available No data available Crustacea: Algae:No data available Persistence / degradability: No data available BioaccumulativeNo data available potential(BCF): Mobility in soil carbonitrile Section12. ECOLOGICAL INFORMATION Log Pow:No data available Soil adsorption (Koc): No data available Henry's LawNo data available constant(PaM3/mol): Section13. DISPOSAL CONSIDERATIONS Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when disposing of the substance. Section14. TRANSPORT INFORMATION Hazards Class:Does not correspond to the classification standard of the United Nations UN-No:Not listed Section15. REGULATORY INFORMATION Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002 and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were prescribed. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 通常对水是不危害的，若无政府许可，勿将材料排入周围环境。

安全

• 风险声明 (欧洲): R22:Harmful if swallowed.
• 安全声明 (欧洲): S22-S36/37
• RTECS号: YT5250000
• 海关编码: 2932999099

合成路线

上下游产品

上游产品  10
82104-74-3 7439-95-4 460-00-4 64169-66-0
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59729-32-7 59729-33-8 62498-69-5

海关

海关编码	2932999099
中文概述	2932999099. 其他仅含氧杂原子的杂环化合物. 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:20.0%
申报要素	品名, 成分含量, 用途
Summary	2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%