3-磷酸基-D-甘油酸钡盐二水合物

3-磷酸基-D-甘油酸钡盐二水合物 基本信息
CAS号 22457-55-2 分子式 C6H12BaO14P2
分子量 507.42600 精确质量  507.87500
PSA  246.20000 LogP  -3.07180

基本信息 展开↓

CAS号:
22457-55-2
分子式:
C6H12BaO14P2
分子量:
507.42600
中文名称:
3-磷酸基-D-甘油酸钡盐二水合物
英文名称:
3-Phospho-D-glyceric Acid Barium Salt Dihydrate
中文别名:
3-磷酸基-D-甘油酸钡盐二水合物;
3-磷酸化-D-甘油酸钡盐;
3-磷酸基-D-甘油酸钡二水合物;
3-磷酸基-D-甘油酸钡
英文别名:
3-Phospho-D-glyceric Acid Barium Salt Dihydrate;
3-Phospho-D-glyceric Acid BariuM Salt Dihydrate;
Einecs 245-012-9;
BARIUM 3-PHOSPHO-D-GLYCERATE DIHYDRATE;
barium 3-phospho-d-glycerate;
3-PHOSPHO-D-GLYCERIC ACID BARIUM SALT
精确分子量/精确质量:
507.87500
极性分子表面积/PSA:
246.20000
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。
EINECS:
245-012-9

生产制备方法及用途展开↓

合成制备方法



用途



物化性质展开↓

沸点:
536.6ºC at 760mmHg
闪点:
278.3ºC
蒸汽压:
9.37E-14mmHg at 25°C
存储条件/存储方法:


稳定性相关:


其它信息:

1. 性状:未确定

2. 密度(g/mL,25/4):未确定

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: .折射率  -7.5 ° (C=1, 1mol/L HCl)

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


化学图谱

  1. 3-磷酸化-D-甘油酸钡盐红外图谱(IR1)

  2. 3-磷酸化-D-甘油酸钡盐红外图谱(IR2)

  3. 3-磷酸化-D-甘油酸钡盐Raman光谱

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毒理性展开↓

毒理学数据:


生态数据:


MSDS 展开↓

  3-Phospho-D-glyceric Acid Barium Salt Dihydrate      Revision number: 6    
  SAFETY DATA SHEET

Section 1. IDENTIFICATION
  Product name:        3-Phospho-D-glyceric Acid Barium Salt Dihydrate    
    
  Revision number:        6    

Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
  Acute toxicity (Oral)        Category 3    
    Category 3
  Acute toxicity (Inhalation)
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Danger    
  Hazard statements        Toxic if swallowed or if inhaled    
  Precautionary statements:
  [Prevention]        Avoid breathing dust/fume/gas/mist/vapours/spray.    
    Use only outdoors or in a well-ventilated area.
    Do not eat, drink or smoke when using this product.
    Wash hands thoroughly after handling.
  [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 SWALLOWED: Immediately call a POISON CENTER or doctor/physician. Rinse
    mouth.
  [Storage]        Store in a well-ventilated place. Keep container tightly closed.    
    Store locked up.
  [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:        3-Phospho-D-glyceric Acid Barium Salt Dihydrate    
  Percent:        >98.0%(T)    
  CAS Number:        22457-55-2    
    Barium 3-Phospho-D-glycerate Dihydrate
  Synonyms:
  Chemical Formula:        C3H5BaO7P·2H2O    
  3-Phospho-D-glyceric Acid Barium Salt
  Dihydrate

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.
  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:        Immediately call a POISON CENTER or doctor/physician. 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.    
  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 extra personal protective equipment (P3 filter respirator for toxic particles). Keep    
  protective equipment and people away from and upwind of spill/leak. Entry to non-involved personnel should
  emergency procedures: be controlled around the leakage area by 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
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.    
    Prevent dispersion of dust. Wash hands and face thoroughly after handling.
    Use a closed system if possible. 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 cool, dark and well-ventilated place.    
    Store locked up.
    Store away from incompatible materials such as oxidizing agents.
    Comply with laws.
  Packaging material:

Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Engineering controls:        Install a closed system or local exhaust. 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.
    Impervious gloves.
  Hand protection:
  Eye protection:        Safety goggles. A face-shield, if the situation requires.    
  Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.
  3-Phospho-D-glyceric Acid Barium Salt
  Dihydrate

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Solid    
    Crystal- Powder
  Form:
  Colour:        White - Almost white    
    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    
  Upper:        No data available    
  Relative density:        No data available    
  Solubility(ies):
  [Water]        No data available    
  [Other solvents]
  Soluble:        Hydrochloric acid    

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, Phosphorus oxides
  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
  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.
  3-Phospho-D-glyceric Acid Barium Salt
  Dihydrate

Section 14. TRANSPORT INFORMATION
  Hazards Class:        6.1: Toxic substance.    
  UN-No:        1564    
  Proper shipping name:        Barium compound, 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

分子结构与计算化学数据展开↓

分子结构数据



计算化学数据


1、 疏水参数计算参考值(XlogP:

2、 氢键供体数量:2

3、 氢键受体数量:7

4、 可旋转化学键数量:3

5、 互变异构体数量:

6、 拓扑分子极性表面积(TPSA:130

7、 重原子数量:12

8、 表面电荷:0

9、 复杂度:171

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:2

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