1-(4-氟苯基)-1,3-二氢异苯并呋喃-5-腈

1-(4-氟苯基)-1,3-二氢异苯并呋喃-5-腈 基本信息
CAS号 64169-67-1 分子式 C15H10FNO
分子量 239.24400 精确质量 　239.07500
PSA 　33.02000 LogP 　3.31698
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
64169-67-1
3D弹球模型：
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分子式：
C15H10FNO
分子量：
239.24400
中文名称：
1-(4-氟苯基)-1,3-二氢异苯并呋喃-5-腈
英文名称：
rac-1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile
中文别名：
1-(4-氟苯基)-1,3-二氢异苯并呋喃-5-腈;
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：
rac-1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile;
1-(4-Fluorophenyl)-1,3-dihydro isobenzofuran-5-carbonitile
精确分子量/精确质量：
239.07500
极性分子表面积/PSA：
33.02000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
InChI：
InChI=1/C15H10FNO/c16-13-4-2-11(3-5-13)15-14-6-1-10(8-17)7-12(14)9-18-15/h1-7,15H,9H2

生产制备方法及用途展开↓

制备方法

用作药物西普酞兰中间体。

用途简介

用途

用作药物西普酞兰中间体。

物化性质展开↓

外观与性状：
白色至淡黄色晶体粉末
密度：
1.29
熔点：
95-97°C
沸点：
375°C
闪点：
180.8ºC
折射率：
1.62
存储条件/存储方法：

存放在密封容器内，并放在阴凉，干燥处。

稳定性相关：

远离氧化物。

其它信息：

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。

安全信息展开↓

海关代码：
2932999099
危险类别码：
R22:Harmful if swallowed.
安全说明：
S22-S36/37
RTECS号：
YT5250000

合成路线查看所有的合成路线

  • 335612-73-2

    N-[[1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-yl]methylidene]hydroxylamine

  • →

    ~96%

  • 64169-67-1

    1-(4-氟苯基)-1,3-二氢异苯并呋喃-5-腈

  • 82104-74-3

    5-氰基苯酞

  • →

    ~86%

  • 64169-67-1

    1-(4-氟苯基)-1,3-二氢异苯并呋喃-5-腈

  • 82104-74-3

    5-氰基苯酞

  • +

  • 7439-95-4

    镁

  • +

  • 460-00-4

    对溴氟苯

  • →

    ~83%

  • 64169-67-1

    1-(4-氟苯基)-1,3-二氢异苯并呋喃-5-腈

毒理性展开↓

生态数据：

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。

MSDS 展开↓

  1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran-5-      Revision number: 5    
  carbonitrile
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        1-(4-Fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile    
                  
  Revision number:        5    
Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
  Acute toxicity (Oral)        Category 4    
    Category 4
  Acute toxicity (Dermal)
  Acute toxicity (Inhalation)        Category 4    
  Skin corrosion/irritation        Category 2    
  Serious eye damage/eye irritation        Category 2A    
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Warning    
    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
Section 2. HAZARDS IDENTIFICATION
  [Disposal]        Dispose of contents/container through a waste management company authorized by    
    the local government.
Section 3. 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    
Section 4. 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.
Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing        Dry 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 protective        When extinguishing fire, be sure to wear personal protective equipment.    
  equipment for firefighters:
Section 6. 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.
Section 7. 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
Section 8. 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.
Section 9. 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    
Section 10. 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:
Section 11. TOXICOLOGICAL INFORMATION
  Acute Toxicity:        No data available    
  Skin corrosion/irritation: No data available
  Serious eye        No data available    
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
  IARC =        No data available    
  NTP =        No data available    
  Reproductive toxicity:        No data available    
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
    No data available
  Crustacea:
  Algae:        No data available    
  Persistence / degradability: No data available
  Bioaccumulative        No data available    
  potential(BCF):
  Mobility in soil
  carbonitrile
Section 12. ECOLOGICAL INFORMATION
  Log Pow:        No data available    
  Soil adsorption (Koc): No data available
  Henry's Law        No data available    
  constant(PaM3/mol):
Section 13. 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.
Section 14. TRANSPORT INFORMATION
  Hazards Class:        Does not correspond to the classification standard of the United Nations    
  UN-No:        Not listed    
Section 15. 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

海关数据查看详细

中国海关编码：2932999099

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
摘要/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%

分子结构与计算化学数据展开↓

分子结构数据

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

计算化学数据

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

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