1,2-二[2-甲基苯并[B]噻吩-3-基]-3,3,4,4,5,5-六氟-1-环戊烯

1,2-二[2-甲基苯并[B]噻吩-3-基]-3,3,4,4,5,5-六氟-1-环戊烯 基本信息
CAS号 137814-07-4 分子式 C23H14F6S2
分子量 468.47800 精确质量 　468.04400
PSA 　56.48000 LogP 　8.56310
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目录
基本信息 物化性质 合成路线 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
137814-07-4
3D弹球模型：
立即前往扯扯看
分子式：
C23H14F6S2
分子量：
468.47800
中文名称：
1,2-二[2-甲基苯并[B]噻吩-3-基]-3,3,4,4,5,5-六氟-1-环戊烯
英文名称：
3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene
中文别名：
1,2-二[2-甲基苯并[B]噻吩-3-基]-3,3,4,4,5,5-六氟-1-环戊烯;
1,2-二(2-甲基苯并噻吩-3-基)-3,3,4,4,5,5-5氟-1-环戊烯;
1,2-双[2-甲基苯并[b]噻吩-3-基]-3,3,4,4,5,5-六氟-1-环戊烯;
1,2-二[2-甲基苯并[B]硫代邻菲罗啉-3-基]-3,3,4,4,5,5-六氟-1-环戊烯
英文别名：
3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene;
1,2-BIS[2-METHYLBENZO[B]THIOPHEN-3-YL]-3,3,4,4,5,5-HEXAFLUORO-1-CYCLOPENTENE
精确分子量/精确质量：
468.04400
极性分子表面积/PSA：
56.48000
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：
The Key: CNLMHUFAXSWHFA-UHFFFAOYSA-N

物化性质展开↓

密度：
1.48g/cm3
熔点：
160ºC
沸点：
506.1ºC at 760 mmHg
闪点：
259.9ºC
折射率：
1.636
蒸汽压：
7.24E-10mmHg at 25°C
其它信息：

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）：160

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

合成路线查看所有的合成路线

  • 559-40-0

    全氟环戊烯

  • +

  • 139625-61-9

    3-iodo-2-methyl-1-benzothiophene

  • →

    ~49%

  • 137814-07-4

    1,2-二[2-甲基苯并[B]噻吩-3-基]-3,3,4,4,5,5-六氟-1-环戊烯

  • 10243-15-9

    3-溴-2-甲基-苯并[b]噻吩

  • +

  • 559-40-0

    全氟环戊烯

  • →

    ~48%

  • 137814-07-4

    1,2-二[2-甲基苯并[B]噻吩-3-基]-3,3,4,4,5,5-六氟-1-环戊烯

  • 1195-14-8

    2-甲基苯并噻吩

  • →

  • 137814-07-4

    1,2-二[2-甲基苯并[B]噻吩-3-基]-3,3,4,4,5,5-六氟-1-环戊烯

MSDS 展开↓

  1,2-Bis[2-methylbenzo[b]thiophen-3-yl]-3,3,4,4,5,5-
  hexafluoro-1-cyclopentene
  SAFETY DATA SHEET
Section 1. IDENTIFICATION OF THE SUBSTANCE OR MIXTURE AND OF THE SUPPLIER
  Product name:        1,2-Bis[2-methylbenzo[b]thiophen-3-yl]-3,3,4,4,5,5-hexafluoro-1-cyclopentene    
Section 2. HAZARDS IDENTIFICATION
  Classification of the GHS
    Not classified
  PHYSICAL HAZARDS
  HEALTH HAZARDS        Not classified    
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements
    None
  Pictograms or hazard symbols
  Signal word        No signal word    
  Hazard statement        None    
  Precautionary statements        None    
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
    1,2-Bis[2-methylbenzo[b]thiophen-3-yl]-3,3,4,4,5,5-hexafluoro-1-cyclopentene
  Component(s):
  Percent:        >97.0%(GC)    
    137814-07-4
  CAS Number:
  Chemical Formula:        C23H14F6S2    
Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Get medical advice/attention if you feel unwell.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Rinse skin with    
    water/shower. If skin irritation or rash occurs: Get medical advice/attention.
  Eye contact:        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.
    Get medical advice/attention if you feel unwell. Rinse mouth.
  Ingestion:
  Protection of first-aiders:        A rescuer should wear personal protective equipment, such as rubber gloves and air-    
    tight goggles.
Section 5. FIRE-FIGHTING MEASURES
    Dry chemical, foam, water spray, carbon dioxide.
  Suitable extinguishing
  media:
    Take care as it may decompose upon combustion or in high temperatures to
  Specific hazards:
    generate poisonous fume.
  1,2-Bis[2-methylbenzo[b]thiophen-3-yl]-
  3,3,4,4,5,5-hexafluoro-1-cyclopentene
Section 5. FIRE-FIGHTING MEASURES
  Specific methods:        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
    Use personal protective equipment. Keep people away from and upwind of spill/leak.
  Personal precautions,
  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
  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.    
  Storage
  Storage conditions:        Keep container tightly closed. Store in a cool and dark place.    
    Store away from incompatible materials such as oxidizing agents.
  Packaging material:        Law is followed.    
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. Follow local and national regulations.
  Hand protection:        Protective gloves.    
  Eye protection:        Safety glasses. A face-shield, if the situation requires.    
  Skin and body protection: Protective clothing. Protective boots, if the situation requires.
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
    Solid
  Physical state (20°C):
  Form:        crystal - powder    
  Color:        White - Slightly pale yellow    
  Odor:        No data available    
  pH: No data available
  Melting point/freezing point:160 °C
  Boiling Point/Range:        No data available    
  Flash Point:        No data available    
  Explosive limits
  Lower:        No data available    
  Upper:        No data available    
  Density:        No data available    
  Solubility:        Slightly soluble in: THF    
Section 10. STABILITY AND REACTIVITY
    Stable under proper conditions.
  Stability:
  Reactivity:        No special reactivity has been reported.    
    Light-sensitive
  Conditions to avoid:
  1,2-Bis[2-methylbenzo[b]thiophen-3-yl]-
  3,3,4,4,5,5-hexafluoro-1-cyclopentene
Section 10. STABILITY AND REACTIVITY
  Incompartible materials: oxidizing agents
  Hazardous Decomposition Carbon monoxide, Carbon dioxide, Hydrogen fluoride, Sulphur oxides
  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):
  Mobillity in soil
    No data available
  log Pow:
  Soil adsorption (Koc):        No data available    
    No data available
  Henry's Law
  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
    Does not correspond to the classification standard of the United Nations
  Hazards Class:
  UN-No:        Not Listed    
Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26,
  2002): Safe use and production, the storage of a dangerous chemical, transport, loading and unloading were
    prescribed.
  1,2-Bis[2-methylbenzo[b]thiophen-3-yl]-
  3,3,4,4,5,5-hexafluoro-1-cyclopentene

SECTION 16 - ADDITIONAL INFORMATION
N/A

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：113.4

2、摩尔体积（cm3/mol）：315.9

3、等张比容（90.2K）：828.2

4、表面张力（dyne/cm）：47.2

5、介电常数：无可用的

6、极化率（10-24cm3）：44.95

7、单一同位素质量：468.04411Da

8、标称质量：468Da

9、平均质量：468.4777Da

计算化学数据

1.疏水参数计算参考值（XlogP）:7.6

2.氢键供体数量:0

3.氢键受体数量:8

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积56.5

7.重原子数量:31

8.表面电荷:0

9.复杂度:705

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

上下游相关产品

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  • 10243-15-9

    3-溴-2-甲基-苯并[b]噻吩

  • 559-40-0

    全氟环戊烯

  • 139625-61-9

    3-iodo-2-methyl-1-benzothiophene

  • 1195-14-8

    2-甲基苯并噻吩

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