2,4,6-三氯苯腈

2,4,6-三氯苯腈 基本信息
CAS号 6575-05-9 分子式 C7H2Cl3N
分子量 206.45600 精确质量 　204.92500
PSA 　23.79000 LogP 　3.51848
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目录
基本信息 物化性质 安全信息 合成路线 化学图谱 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
6575-05-9
3D弹球模型：
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分子式：
C7H2Cl3N
分子量：
206.45600
中文名称：
2,4,6-三氯苯腈
英文名称：
2,4,6-Trichlorobenzonitrile
中文别名：
2,4,6-三氯苯腈;
2,4,6-三氯苯甲腈;
2,4,6-三氯氰苯
英文别名：
2,4,6-Trichlorobenzonitrile;
2,4,6-trichloro-benzonitrile;
2,4,6-trichlorobenzenecarbonitrile;
2.4.6-Trichlor-benzonitril
精确分子量/精确质量：
204.92500
极性分子表面积/PSA：
23.79000
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：
MFCD00052711
InChI：
InChI=1/C7H2Cl3N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H

物化性质展开↓

密度：
1.54 g/cm3
熔点：
80-82°C
沸点：
303.1ºC at 760 mmHg
闪点：
136.4ºC
折射率：
1.601

安全信息展开↓

包装等级：
III
风险类别：
6.1
海关代码：
2926909090
危险类别码：
R36/37/38
安全说明：
S26-S36/37/39
安全标志：
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

合成路线查看所有的合成路线

  • 6324-50-1

    1-碘-2,4,6-三氯苯

  • +

  • 557-21-1

    氰化锌

  • →

    ~85%

  • 6575-05-9

    2,4,6-三氯苯腈

  • 22241-21-0

    2,4,6-三氯苯甲肟

  • →

    ~80%

  • 6575-05-9

    2,4,6-三氯苯腈

  • 27093-67-0

    2,4,6-trichlorobenzenediazonium,chloride

  • →

  • 6575-05-9

    2,4,6-三氯苯腈

化学图谱

  1. 2,4,6-三氯苯甲腈红外图谱(IR1)

  2. 2,4,6-三氯苯甲腈红外图谱(IR2)

  3. 2,4,6-三氯苯甲腈质谱(MS)

  4. 2,4,6-三氯苯甲腈核磁图(13CNMR)

  5. 2,4,6-三氯苯甲腈核磁图(1HNMR)

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MSDS 展开↓

  2,4,6-Trichlorobenzonitrile
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        2,4,6-Trichlorobenzonitrile    
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    
    Category 2
  Skin corrosion/irritation
  Serious eye damage/eye irritation        Category 2A    
    Not classified
  ENVIRONMENTAL HAZARDS
  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:
    Avoid breathing dust/fume/gas/mist/vapours/spray.
  [Prevention]
    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.
  2,4,6-Trichlorobenzonitrile
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:        2,4,6-Trichlorobenzonitrile    
    >97.0%(GC)
  Percent:
  CAS Number:        6575-05-9    
  Chemical Formula:        C7H2Cl3N    
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.
  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.
    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:
  Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
    generate poisonous fume.
  from the chemical:
  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 cool and dark place.
  Storage conditions:
    Store locked up.
    Store away from incompatible materials such as oxidizing agents.
  Packaging material:        Comply with laws.    
  2,4,6-Trichlorobenzonitrile
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:        White - Slightly pale reddish yellow    
    No data available
  Odour:
  pH: No data available
  Melting point/freezing point:79°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]
  Soluble:        Toluene    
Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.    
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), Hydrogen chloride
  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    
  Crustacea:        No data available    
    No data available
  Algae:
  Persistence / degradability: No data available
    No data available
  Bioaccumulative
  potential(BCF):
  2,4,6-Trichlorobenzonitrile
Section 12. ECOLOGICAL INFORMATION
  Mobility 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
  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：2926909090

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
摘要/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%

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：45.8

2、摩尔体积（cm3/mol）：133.6

3、等张比容（90.2K）：364.4

4、表面张力（dyne/cm）：55.2

5、介电常数：无可用的

6、极化率（10-24cm3）：18.15

7、单一同位素质量：204.925282 Da

8、标称质量：205 Da

9、平均质量：206.4565 Da

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