2,4-己二炔-1,6-二醇双(偶氮苯-4-磺酸盐)

2,4-己二炔-1,6-二醇双(偶氮苯-4-磺酸盐) 基本信息
CAS号 78991-75-0 分子式 C30H26N4O6S2
分子量 602.68100 精确质量 　602.12900
PSA 　152.94000 LogP 　9.90220
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目录
基本信息 物化性质 MSDS 结构与计算数据

基本信息 展开↓

CAS号：
78991-75-0
分子式：
C30H26N4O6S2
分子量：
602.68100
中文名称：
2,4-己二炔-1,6-二醇双(偶氮苯-4-磺酸盐)
英文名称：
2,4-Hexadiyne-1,6-diol Bis(azobenzene-4-sulfonate)
中文别名：
2,4-己二炔-1,6-二醇双(偶氮苯-4-磺酸盐);
2,4-己二炔-1,6-二(4-苯基偶氮苯磺酸钠);
2,4-己二炔二醇-1,6-双(苯基偶氮苯磺酸盐)
英文别名：
2,4-Hexadiyne-1,6-diol Bis(azobenzene-4-sulfonate);
6-(4-phenyldiazenylphenyl)sulfonyloxyhexa-2,4-diynyl 4-phenyldiazenylbenzenesulfonate
精确分子量/精确质量：
602.12900
极性分子表面积/PSA：
152.94000
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：
InChI=1/C30H22N4O6S2/c35-41(36,29-19-15-27(16-20-29)33-31-25-11-5-3-6-12-25)39-23-9-1-2-10-24-40-42(37,38)30-21-17-28(18-22-30)34-32-26-13-7-4-8-14-26/h3-8,11-22H,23-24H2/b33-31+,34-32+

物化性质展开↓

密度：
1.26g/cm3
沸点：
791.6ºC at 760 mmHg
闪点：
432.5ºC
折射率：
1.615
其它信息：

1.       性状：。

2.       密度（g/mL,25/4℃）：

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：

5.       沸点（ºC,常压）：

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：。

MSDS 展开↓

  2,4-Hexadiyne-1,6-diol Bis(azobenzene-4-sulfonate)      Revision number: 5    
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        2,4-Hexadiyne-1,6-diol Bis(azobenzene-4-sulfonate)    
    
  Revision number:        5    
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:        2,4-Hexadiyne-1,6-diol Bis(azobenzene-4-sulfonate)    
  Percent:        ....    
  CAS Number:        78991-75-0    
  Synonyms:        1,6-Bis(4-azobenzenesulfonyloxy)hexane-2,4-diyne , 2,4-Hexadiynediyl-1,6-bis(4-    
    phenylazobenzenesulfonate)
    C30H22N4O6S2
  Chemical Formula:
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.    
    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:
  Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
  from the chemical:        generate poisonous fume.    
  2,4-Hexadiyne-1,6-diol Bis(azobenzene-4-
  sulfonate)
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 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
  Storage conditions:        Keep container tightly closed. Store in a refrigerator.    
    Store away from incompatible materials such as oxidizing agents.
    Heat-sensitive, Light-sensitive
  Packaging material:        Comply with laws.    
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.    
    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
  Physical state (20°C):        Solid    
    Crystal- Powder
  Form:
  Colour:        Slightly pale purple - Pale purple    
    No data available
  Odour:
  pH: No data available
  Melting point/freezing point:No data available
  Boiling point/range:        No data available    
    No data available
  Flash point:
  Flammability or explosive
  limits:
  Lower:        No data available    
    No data available
  Upper:
  Relative density:        No data available    
  Solubility(ies):
  [Water]        No data available    
    No data available
  [Other solvents]
  2,4-Hexadiyne-1,6-diol Bis(azobenzene-4-
  sulfonate)
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), Sulfur oxides
  products:
Section 11. TOXICOLOGICAL INFORMATION
    No data available
  Acute Toxicity:
  Skin corrosion/irritation: No data available
    No data available
  Serious eye
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
    No data available
  IARC =
  NTP =        No data available    
    No data available
  Reproductive toxicity:
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
  Log Pow:        No data available    
  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 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
  Hazards Class:        Does not correspond to the classification standard of the United Nations    
  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.
  2,4-Hexadiyne-1,6-diol Bis(azobenzene-4-
  sulfonate)

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：165.11

2、   摩尔体积（m3/mol）：472.9

3、   等张比容（90.2K）：1273.1

4、   表面张力（dyne/cm）：52.5

5、   介电常数：

6、   偶极距（10-24cm3）：

7、   极化率：65.45

计算化学数据

1.疏水参数计算参考值（XlogP）:6.2

2.氢键供体数量:0

3.氢键受体数量:10

4.可旋转化学键数量:11

5.互变异构体数量:无

6.拓扑分子极性表面积153

7.重原子数量:42

8.表面电荷:0

9.复杂度:1150

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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