3,5-二(三氟甲基)苯乙烯

3,5-二(三氟甲基)苯乙烯 基本信息
CAS号 349-59-7 分子式 C10H6F6
分子量 240.14500 精确质量 　240.03700
PSA 　0.00000 LogP 　4.36720
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目录
基本信息 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：
349-59-7
3D弹球模型：
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分子式：
C10H6F6
分子量：
240.14500
中文名称：
3,5-二(三氟甲基)苯乙烯
英文名称：
1-ethenyl-3,5-bis(trifluoromethyl)benzene
中文别名：
3,5-二(三氟甲基)苯乙烯;
3,5-双(三氟甲基)苯乙烯;
3,5-二三氟甲基苯乙烯
英文别名：
1-ethenyl-3,5-bis(trifluoromethyl)benzene;
3,5-Bis(trifluoromethyl)styrene;
3,5-Bis-trifluormethyl-styrol
精确分子量/精确质量：
240.03700
极性分子表面积/PSA：
0.00000
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。
贝尔斯坦号/MDL：
MFCD00075538
InChI：
InChI=1/C10H6F6/c1-2-6-3-7(9(11,12)13)5-8(4-6)10(14,15)16/h2-5H,1H2

物化性质展开↓

密度：
1.334 g/mL at 25 °C(lit.)
熔点：
7-8 °C(lit.)
沸点：
60 °C20 mm Hg(lit.)
闪点：
122 °F
折射率：
n20/D 1.425(lit.)
其它信息：

一、物性数据

性状：不可用

密度（g/mL,25/4℃）： 1.334

相对蒸汽密度（g/mL,空气=1）：不可用

熔点（ºC）：7-8

沸点（ºC,常压）：60

沸点（ºC,5.2kPa）： 不可用

折射率： 1.425

闪点（ºC）： 50

比旋光度（º）： 不可用

自燃点或引燃温度（ºC）： 不可用

蒸气压（kPa,25ºC）： 不可用

饱和蒸气压（kPa,60ºC）： 不可用

燃烧热（KJ/mol）：不可用

临界温度（ºC）： 不可用

临界压力（KPa）： 不可用

油水（辛醇/水）分配系数的对数值：不可用 

爆炸上限（%,V/V）：不可用

爆炸下限（%,V/V）： 不可用

溶解性：不可用

安全信息展开↓

包装等级：
III
风险类别：
3
海关代码：
2903999090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R10
安全说明：
S16-S26-S36/37/39
安全标志：
S16:远离火源。
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
:
危险标志：
Xi: Irritant;

合成路线查看所有的合成路线

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    3,5-双三氟甲基溴苯

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    3,5-二(三氟甲基)苯乙烯

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    (R)-1-[3,5-bis(trifluoromethyl)-phenyl]ethan-1-ol

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    3,5-二(三氟甲基)苯乙烯

毒理性展开↓

毒理学数据：

二、毒理学数据：

急性毒性：不可用 。

生态数据：

三、生态学数据：

1、其它有害作用：该物质对环境可能有危害，对水体应给予特别注意。

MSDS 展开↓

  3,5-Bis(trifluoromethyl)styrene (stabilized with TBC) Revision number: 4
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        3,5-Bis(trifluoromethyl)styrene (stabilized with TBC)    
    
  Revision number:        4    
Section 2. HAZARDS IDENTIFICATION
  Classification of the GHS
  PHYSICAL HAZARDS
  Flammable liquids        Category 3    
  HEALTH HAZARDS
  Skin corrosion/irritation        Category 2    
    Category 2A
  Serious eye damage/eye irritation
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Warning    
  Hazard statements        Flammable liquid and vapour    
    Causes skin irritation
    Causes serious eye irritation
  Precautionary statements:
  [Prevention]        Keep away from heat/sparks/open flames/hot surfaces. - No smoking.    
    Keep container tightly closed.
    Use explosion-proof electrical/ventilating/lighting equipment. Take precautionary
    measures against ignition by the static discharge and the spark.
    Wash hands thoroughly after handling.
    Wear protective gloves/eye protection/face protection.
  [Response]        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 (or hair): Remove/Take off immediately all contaminated clothing. Rinse
    skin with water/shower.
    If skin irritation occurs: Get medical advice/attention.
    Take off contaminated clothing and wash before reuse.
  [Storage]        Store in a well-ventilated place. Keep cool.    
  [Disposal]        Dispose of contents/container through a waste management company authorized by    
    the local government.
  Other hazards which do not        May cause polimerization.    
  result in classification
  TBC)
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        3,5-Bis(trifluoromethyl)styrene (stabilized with TBC)    
  Percent:        >98.0%(GC)    
  CAS Number:        349-59-7    
  Chemical Formula:        C10H6F6    
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. Gently wash with plenty of    
    soap and water. 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.
  Ingestion:        Get medical advice/attention if you feel unwell. Rinse mouth.    
    A rescuer should wear personal protective equipment, such as rubber gloves and air-
  Protection of first-aiders:
    tight goggles.
Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing        Dry chemical, foam, water spray, carbon dioxide.    
  media:
  Unsuitable extinguishing Solid streams of water
  media:
  Specific hazards arising This substance may polimerize explosively when heated or involved in a fire.
  from the chemical:        Container may explode when heated. Combat fire from a sheltered position.    
    Take care as it may decompose upon combustion or in high temperatures to
    generate poisonous fume.
  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: Keep containers cool by
    spraying with water. Eliminate all ignition sources 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 Ensure adequate ventilation. Entry to non-involved personnel should be controlled
  emergency procedures: around the leakage area by roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Absorb spilled material in dry sand or inert absorbent before recovering it into a
  containment and cleaning covered container. In case of large amount of spillage, contain a spill by bunding.
  up: Adhered or collected material should be promptly disposed of, in accordance with
    appropriate laws and regulations.
  Prevention of secondary Remove all sources of ignition. Fire-extinguishing devices should be prepared in
  hazards:        case of a fire. Use spark-proof tools and explosion-proof equipment.    
Section 7. HANDLING AND STORAGE
  Precautions for safe handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.    
    Prevent generation of vapor or mist. Keep away from heat/sparks/open flame/hot
    surfaces. -No smoking. Take measures to prevent the build up of electrostatic
    charge. Use explosion-proof equipment. Wash hands and face thoroughly after
    handling.
    Use a closed system if possible. Use a ventilation, local exhaust if vapor or aerosol
    will be generated.
  TBC)
Section 7. HANDLING AND STORAGE
  Advice on safe handling: Avoid contact with skin, eyes and clothing.
  Conditions for safe storage, including any
  incompatibilities
  Storage conditions:        Keep container tightly closed. Store in a cool, dark and well-ventilated place.    
    Store under inert gas.
    Store away from incompatible materials such as oxidizing agents.
    Air-sensitive
  Packaging material:        Law is followed.    
Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
    Install a closed system or local exhaust. Also install safety shower and eye bath.
  Engineering controls:
  Personal protective equipment
  Respiratory protection: Vapor respirator. Follow local and national regulations.
  Hand protection:        Protective gloves.    
    Safety glasses. A face-shield, if the situation requires.
  Eye protection:
  Skin and body protection: Protective clothing. Protective boots, if the situation requires.
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
    Liquid
  Physical state (20°C):
  Form:        clear - slightly cloudy    
  Color:        Colorless - Very pale yellow    
    No data available
  Odor:
  pH: No data available
  Melting point/freezing point:8°C
  Boiling point/range:        No data available    
    50°C
  Flash point:
  Flammability or explosive
  limits:
  Lower:        No data available    
    No data available
  Upper:
  Relative density:        1.35    
    No data available
  Solubility:
Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Polymerization may occur under the influences of heat, light or upon contact with    
    polymelization initiator such as peroxides etc.
  Possibility of hazardous No special reactivity has been reported.
  reactions:
    heat, spark, open flame, static discharge, light
  Conditions to avoid:
  Incompatible materials: oxidizing agents, strong acids
  Hazardous decomposition Carbon monoxide, Carbon dioxide, 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:
    No data available
  IARC =
  NTP =        No data available    
  Reproductive toxicity:        No data available    
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  TBC)
Section 12. ECOLOGICAL INFORMATION
  Fish:        No data available    
  Crustacea:        No data available    
  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    
  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 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
    3: Flammable liquid.
  Hazards Class:
  UN-No:        1993    
  Proper shipping name:        Flammable liquid, n.o.s.    
  Packing group:        III    
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：2903999090

概述：
2903999090 其他芳烃卤化衍生物. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
2903999090 halogenated derivatives of aromatic hydrocarbons VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

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：47.13

2、   摩尔体积（m3/mol）：182.4

3、   等张比容（90.2K）：386.6

4、   表面张力（dyne/cm）：20.1

5、   极化率（10-24cm3）：18.68

计算化学数据

1.疏水参数计算参考值（XlogP）:4.5

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0

7.重原子数量:16

8.表面电荷:0

9.复杂度:229

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

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