2,4,6-三溴苯甲酸己酯

2,4,6-三溴苯甲酸己酯 基本信息
CAS号 16732-09-5 分子式 C12H13Br3O2
分子量 428.94200 精确质量  425.84700
PSA  26.30000 LogP  5.45980

基本信息 展开↓

CAS号:
16732-09-5
3D弹球模型:
立即前往扯扯看
分子式:
C12H13Br3O2
分子量:
428.94200
中文名称:
2,4,6-三溴苯甲酸己酯
英文名称:
(2,4,6-tribromophenyl) hexanoate
中文别名:
2,4,6-三溴苯甲酸己酯;
正己酸-2,4,6-三溴苯酯;
己酸2,4,6-三溴苯酯
英文别名:
(2,4,6-tribromophenyl) hexanoate;
2,4,6-TribroMophenyl Hexanoate;
2,4,6-Tribromophenyl hexanoate;
WKADNUIXFNFRSW-UHFFFAOYSA;
2,4,6-Tribromphenol-caproat;
Hexanoic Acid 2,4,6-Tribromophenyl Ester
精确分子量/精确质量:
425.84700
极性分子表面积/PSA:
26.30000
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: WKADNUIXFNFRSW-UHFFFAOYSA-N

物化性质展开↓

密度:
1.77
沸点:
400.1ºC at 760 mmHg
闪点:
195.8ºC
折射率:
1.569
蒸汽压:
1.31E-06mmHg at 25°C
其它信息:

1. 性状:未确定

2. 密度(g/mL,25/4):1.77
3. 相对蒸汽密度(g/mL,空气=1未确定

4. 熔点(ºC):未确定

5. 沸点(ºC,常压):未确定

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:
2915900090

合成路线查看所有的合成路线

  • 142-61-0

    己酰氯

  • +

  • 118-79-6

    三溴苯酚

  • 16732-09-5

    2,4,6-三溴苯甲酸己酯

化学图谱

  1. 2,4,6-三溴苯基己酸酯红外图谱(IR1)

  2. 2,4,6-三溴苯基己酸酯质谱(MS)

  3. 2,4,6-三溴苯基己酸酯核磁图(13CNMR)

  4. 2,4,6-三溴苯基己酸酯核磁图(1HNMR)

上一页 1/4 下一页

MSDS 展开↓

    TCI (Shanghai) DEVELOPMENT CO., LTD.
  2,4,6-Tribromophenyl Hexanoate      Revision number: 1.1      Revision date: 04/21/2011    
  Revision date: 04/21/2011
  SAFETY DATA SHEET

模块 1. IDENTIFICATION OF THE SUBSTANCE OR MIXTURE AND OF THE SUPPLIER
  Product name:        2,4,6-Tribromophenyl Hexanoate    
  Product code:        H0113    
  Company:        TCI (Shanghai) DEVELOPMENT CO., LTD.    
  Address:        No.96 Pu Gong Road, Shanghai Chemical Industry Park, Shanghai 201507 China    
  Responsible Department: Sales Department
  Telephone:        +86-(0)    
  Fax:        +86-(0)    
  Revision number:        1.1    

模块 2. HAZARDS IDENTIFICATION
  Classification of the GHS
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
  Skin corrosion/irritation        Category 2    
  Serious eye damage/eye irritation        Category 2A    
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements
  Pictograms or hazard symbols
  Signal word        Warning    
    Causes skin irritation
  Hazard statement
    Causes serious eye irritation
  Precautionary statements
  [Prevention]        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: Gently wash with plenty of soap and water.
    If skin irritation occurs: Get medical advice/attention.
    Take off contaminated clothing and wash before reuse.

模块 3. COMPOSITION/INFORMATION ON INGREDIENTS
    Substance
  Substance/mixture:
  Component(s):        2,4,6-Tribromophenyl Hexanoate    
  Percent:        >97.0%(GC)    
  CAS Number:        16732-09-5    
  Synonyms:        Hexanoic Acid 2,4,6-Tribromophenyl Ester    
  Chemical Formula:        C12H13Br3O2    

模块 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.
  2,4,6-Tribromophenyl Hexanoate      TCI (Shanghai) DEVELOPMENT CO., LTD. Revision number: 1.1      Revision date: 04/21/2011 Page 2 of 4    

模块 4. FIRST AID MEASURES
  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.

模块 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing        Dry chemical, foam, water spray, carbon dioxide.    
  media:
  Extinguishing media not to Solid streams of water
  be used:
  Specific hazards:        Take care as it may decompose upon combustion or in high temperatures to    
    generate poisonous fume.
  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: 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:

模块 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 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.

模块 7. HANDLING AND STORAGE
  Handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.    
    Prevent generation of vapor or mist. Wash hands and face thoroughly after handling.
    Use a ventilation, local exhaust if vapor 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.    

模块 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: 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.

模块 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Liquid    
  Form:        clear    
  Color:        Colorless - Slightly pale yellow    
    No data available
  Odor:
  pH: No data available
  2,4,6-Tribromophenyl Hexanoate      TCI (Shanghai) DEVELOPMENT CO., LTD. Revision number: 1.1      Revision date: 04/21/2011 Page 3 of 4    

模块 9. PHYSICAL AND CHEMICAL PROPERTIES
  Melting point/freezing point: No data available
  Boiling Point/Range:        No data available    
  Flash Point:        No data available    
  Explosive limits
  Lower:        No data available    
  Upper:        No data available    
    1.77
  Density:
  Solubility:        No data available    

模块 10. STABILITY AND REACTIVITY
  Stability:        Stable under proper conditions.    
  Reactivity:        No special reactivity has been reported.    
  Incompatible materials: oxidizing agents
  Hazardous Decomposition Carbon monoxide, Carbon dioxide, Hydrogen bromide
  Products:

模块 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    

模块 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):
  Mobillity in soil
  log Pow:        No data available    
  Soil adsorption (Koc): No data available
  Henry's Law        No data available    
  constant(PaM3/mol):

模块 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.

模块 14. TRANSPORT INFORMATION
  Hazards Class:        Does not correspond to the classification standard of the United Nations    
  UN-No:        Not Listed    

模块 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.

模块 16. OTHER INFORMATION
  The reference company name of written contents
  2,4,6-Tribromophenyl Hexanoate      TCI (Shanghai) DEVELOPMENT CO., LTD. Revision number: 1.1      Revision date: 04/21/2011 Page 4 of 4    

模块 16. OTHER INFORMATION
  Company:        TCI (Shanghai) DEVELOPMENT CO., LTD.    
  Address:        No.96 Pu Gong Road, Shanghai Chemical Industry Park, Shanghai 201507 China    
  Department:        R&D (Information Management) Department    
    +86-(0)*461
  Telephone:
  Fax:        +86-(0)    
    This MSDS was prepared sincerely on the basis of the information we could obtained, however, any warranty shall not be given regarding the data
    contained and the assessment of hazards and toxicity. Prior to use, please investigate not only the hazards and toxicity information but also the laws
    and regulations of the organization, area and country where the products are to be used, which shall be given the first priority.products are supposed to
    be used promptly after purchase in consideration of safety. Some new information or amendments may be added afterwards. If the products are to
    be used far behind the expected time of use or you have any questions, please feel free to contact us. The stated cautions are for normal handling
    only. In case of special handling, sufficient care should be taken, in addition to the safety measures suitable for the situation. All chemical products
    should be treated with the recognition of "having unknown hazards and toxicity", which differ greatly depending on the conditions and handling when in
    use and/or the conditions and duration of storage. The products must be handled only by those who are familiar with specialized knowledge and have
    experience or under the guidance of those specialists throughout use from opening to storage and disposal. Safe usage conditions shall be set up on
    each user's own responsibility.


模块 15 - 法规信息
N/A


模块16 - 其他信息
N/A

海关数据查看详细

中国海关编码:2915900090

概述:
2915900090. 其他饱和无环一元羧酸及其酸酐(酰卤、过氧)化物、过氧酸及其卤化、硝化、磺化、亚硝化衍生物. 增值税率:17.0%. 退税率:9.0%. 监管条件:AB(入境货物通关单,出境货物通关单). 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
监管条件:
A.入境货物通关单B.出境货物通关单
检验检疫:
R.进口食品卫生监督检验S.出口食品卫生监督检验M.进口商品检验N.出口商品检验
摘要/Summary:
2915900090 other saturated acyclic monocarboxylic acids and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) 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:79.19

2、   摩尔体积(m3/mol):241.6

3、   等张比容(90.2K):619.4

4、   表面张力(dyne/cm):43.1

5、   极化率10-24cm3):31.39

计算化学数据


1.疏水参数计算参考值(XlogP):5.7

2.氢键供体数量:0

3.氢键受体数量:2

4.可旋转化学键数量:6

5.互变异构体数量:无

6.拓扑分子极性表面积26.3

7.重原子数量:17

8.表面电荷:0

9.复杂度:236

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

上游产品

更多
  • 142-61-0

    己酰氯

  • 118-79-6

    三溴苯酚

立即下载安装“化学加”APP
专业、功能强大,随时调用更加方便