6-苯氧基己基溴

6-苯氧基己基溴 基本信息
CAS号 51795-97-2 分子式 C12H17BrO
分子量 257.16700 精确质量  256.04600
PSA  9.23000 LogP  4.02070

基本信息 展开↓

CAS号:
51795-97-2
3D弹球模型:
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分子式:
C12H17BrO
分子量:
257.16700
中文名称:
6-苯氧基己基溴
英文名称:
6-PHENOXYHEXYL BROMIDE
中文别名:
6-苯氧基己基溴;
6-溴己基苯醚
英文别名:
6-PHENOXYHEXYL BROMIDE;
6-Bromohexyl Phenyl Ether;
1-BROMO-6-PHENOXYHEXANE;
AURORA KA-3137
精确分子量/精确质量:
256.04600
极性分子表面积/PSA:
9.23000
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:
MFCD00039205
InChI:
The Key: QOLSAZPSEJXYSH-UHFFFAOYSA-N

物化性质展开↓

其它信息:

1.沸点(°C / 0.2mmHg):112

2.密度:1.25

安全信息展开↓

海关代码:
2909309090

合成路线查看所有的合成路线

  • 629-03-8

    1,6-二溴己烷

  • +

  • 108-95-2

    苯酚

  • ~93%

  • 51795-97-2

    6-苯氧基己基溴

  • 4286-55-9

    6-溴正己醇

  • +

  • 108-95-2

    苯酚

  • ~89%

  • 51795-97-2

    6-苯氧基己基溴

  • 629-03-8

    1,6-二溴己烷

  • ~78%

  • 51795-97-2

    6-苯氧基己基溴

化学图谱

  1. 6-苯氧基己基溴红外图谱(IR1)

  2. 6-苯氧基己基溴质谱(MS)

  3. 6-苯氧基己基溴核磁图(13CNMR)

  4. 6-苯氧基己基溴核磁图(1HNMR)

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MSDS 展开↓

  6-Phenoxyhexyl Bromide
  SAFETY DATA SHEET

Section 1. IDENTIFICATION
  Product name:        6-Phenoxyhexyl Bromide    

Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
    Not classified
  HEALTH HAZARDS
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols        None    
    No signal word
  Signal word
  Hazard statements        None    
    None
  Precautionary statements:

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        6-Phenoxyhexyl Bromide    
  Percent:        >95.0%(GC)    
  CAS Number:        51795-97-2    
  Synonyms:        6-Bromohexyl Phenyl Ether    
  Chemical Formula:        C12H17BrO    

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.
  Ingestion:        Get medical advice/attention 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:
  Unsuitable extinguishing Solid streams of water
  media:
  Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
  from the chemical:        generate poisonous fume.    
  6-Phenoxyhexyl Bromide

Section 5. FIRE-FIGHTING MEASURES
  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
    Use personal protective equipment. Keep people away from and upwind of spill/leak.
  Personal precautions,
  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 a suitable absorbent (e.g. rag, dry sand, earth, saw-dust).
  containment and cleaning In case of large amount of spillage, contain a spill by bunding. Adhered or collected
  up: material should be promptly disposed of, in accordance with appropriate laws and
    regulations.

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 vapour or mist. Wash hands and face thoroughly after
    handling.
    Use a ventilation, local exhaust if vapour or aerosol will be generated.
  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 and dark place.    
    Store away from incompatible materials such as oxidizing agents.
  Packaging material:        Comply with laws.    

Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
    Install a closed system or local exhaust as possible so that workers should not be
  Engineering controls:
    exposed directly. Also install safety shower and eye bath.
  Personal protective equipment
  Respiratory protection: Vapor 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
  Physical state (20°C):        Liquid    
  Form:        Clear    
    Very pale yellow - Pale yellow
  Colour:
  Odour:        No data available    
  pH: No data available
  Melting point/freezing point:No data available
    112°C/0.03kPa
  Boiling point/range:
  Flash point:        No data available    
  Flammability or explosive
  limits:
    No data available
  Lower:
  Upper:        No data available    
    1.25
  Relative density:
  Solubility(ies):
    No data available
  [Water]
  [Other solvents]        No data available    
  6-Phenoxyhexyl Bromide

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, Hydrogen bromide
  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    
    No data available
  NTP =
  Reproductive toxicity:        No data available    

Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
  Crustacea:        No data available    
  Algae:        No data available    
  Persistence / degradability: No data available
  Bioaccumulative        No data available    
  potential(BCF):
  Mobility 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
    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.
  6-Phenoxyhexyl Bromide


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2909309090

概述:
2909309090 其他芳香醚及其卤化衍生物、磺化、硝化衍生物(包括亚硝化衍生物)。监管条件:无。增值税率:17.0%。退税率:9.0%。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:
2909309090 other aromatic ethers and their halogenated, sulphonated, nitrated or nitrosated derivatives 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:63.82

2、  摩尔体积(cm3/mol):209.1

3、  等张比容(90.2K):515.0

4、  表面张力(dyne/cm):36.7

5、  极化率(10-24cm3):25.30

计算化学数据


1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:0

3.氢键受体数量:1

4.可旋转化学键数量:7

5.互变异构体数量:无

6.拓扑分子极性表面积9.2

7.重原子数量:14

8.表面电荷:0

9.复杂度:122

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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