乙酰溴-α-D-葡萄糖

乙酰溴-α-D-葡萄糖 基本信息
CAS号 572-09-8 分子式 C14H19BrO9
分子量 411.19900 精确质量 　410.02100
PSA 　114.43000 LogP 　0.46440
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等价的CAS号：

572-09-8,3068-32-4,4026-32-8,6919-96-6,13242-53-0,14227-54-4,14795-18-7,19186-59-5,19285-38-2,21698-13-5,29907-26-4,53369-42-9,60619-58-1,61303-35-3,67337-79-5,69127-37-3,70749-15-4,72002-90-5,75247-30-2,75880-74-9,78418-57-2,102339-89-9,102339-90-2,103530-40-1,114028-03-4,114718-45-5,138514-70-2,138514-71-3
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
572-09-8
3D弹球模型：
立即前往扯扯看
分子式：
C14H19BrO9
分子量：
411.19900
中文名称：
乙酰溴-α-D-葡萄糖
英文名称：
2,3,4,6-Tetra-O-acetyl-α-D-glucopyranosyl Bromide
中文别名：
乙酰溴-α-D-葡萄糖;
2,3,4,6-四乙酰氧基-α-D-吡喃葡萄糖溴化物;
乙酰溴-Alpha-D-葡萄糖;
溴代葡萄糖苷;
2,3,4,6-四-O-乙酰基-α-D-吡喃葡萄糖酰溴
英文别名：
2,3,4,6-Tetra-O-acetyl-α-D-glucopyranosyl Bromide;
2,3,4,6-Tetra-O-acetyl-α-D-glucopyranosyl bromide
精确分子量/精确质量：
410.02100
极性分子表面积/PSA：
114.43000
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：
MFCD00063254
EINECS：
209-339-0
PubChem：
24890582
BRN：
96669
InChI：
InChI=1/C8H13BrO7/c1-4(12)15-6(3-11)8(16-9)7(14)5(13)2-10/h3,5-8,10,13-14H,2H2,1H3/t5-,6+,7-,8-/m1/s1

生产制备方法及用途展开↓

制备方法

极活泼的重要中间体,由它可以方便地制备苷类衍生物。

用途简介

用途

1.制造配糖体及二糖的重要中间体。

2.生化试剂，制造配糖物及二糖的主要中间体。

物化性质展开↓

外观与性状：
白色粉末
密度：
1.49 g/cm3
熔点：
83-88ºC
沸点：
412ºC at 760 mmHg
水溶解性：
decomposes
折射率：
1.541
存储条件/存储方法：

1.充氩气密封避光于-18℃干燥保存。

 

稳定性相关：

要避免的物料：氧化物，水分，潮湿。

要分解的产品：一氧化碳和二氧化碳，溴化氢。

其它信息：

1.       性状：白色到黄色结晶或粉末。对光敏感。遇水分解。

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）：88-89

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，c=3,氯仿中）：+199.3

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.    油水（辛醇/水）分配系数的对数值：未确定

16.    临界压力（KPa）：未确定

17.    爆炸上限（%,V/V）：未确定

18.    爆炸下限（%,V/V）：未确定

安全信息展开↓

海关代码：
29329985
危险类别码：
R36/37/38
安全说明：
S24/25
安全标志：
S24/25:防止皮肤和眼睛接触。
危险标志：
Xi

合成路线查看所有的合成路线

  • 2872-65-3

    对甲氧基苯基 2,3,4,6-O-四乙酰基-beta-D-吡喃半乳糖苷

  • →

    ~99%

  • 572-09-8

    乙酰溴-α-D-葡萄糖

  • 83-87-4

    1,2,3,4,6-alpha-D-葡萄糖五乙酸酯

  • →

    ~99%

  • 572-09-8

    乙酰溴-α-D-葡萄糖

  • 604-69-3

    β-D-葡萄糖五乙酸酯

  • →

    ~99%

  • 572-09-8

    乙酰溴-α-D-葡萄糖

毒理性展开↓

生态数据：

1、其它有害作用：该物质对环境可能有危害，对水体应给予特别注意。

MSDS 展开↓

  2,3,4,6-Tetra-O-acetyl-α-D-glucopyranosyl Bromide      Revision number: 5    
  (stabilized with CaCO3)
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
    2,3,4,6-Tetra-O-acetyl-α-D-glucopyranosyl Bromide (stabilized with CaCO3)
  Product name:
                  

  Revision number:        5    
Section 2. HAZARDS IDENTIFICATION
  GHS classification
    Not classified
  PHYSICAL HAZARDS
  HEALTH HAZARDS        Not classified    
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements, including precautionary statements
    None
  Pictograms or hazard symbols
  Signal word        No signal word    
    None
  Hazard statements
  Precautionary statements:        None    
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        2,3,4,6-Tetra-O-acetyl-α-D-glucopyranosyl Bromide (stabilized with CaCO3)    
  Percent:        >98.0%(T)    
  CAS Number:        572-09-8    
  Chemical Formula:        C14H19BrO9    
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:
  Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
  from the chemical:        generate poisonous fume.    
  2,3,4,6-Tetra-O-acetyl-α-D-glucopyranosyl
  Bromide (stabilized with CaCO3)
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.
    When extinguishing fire, be sure to wear personal protective equipment.
  Special protective
  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
  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 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 freezer.    
    Store under inert gas.
    Protect from moisture.
    Store away from incompatible materials such as oxidizing agents.
    Heat-sensitive, Light-sensitive, Moisture-sensitive
  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: Dust 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):        Solid    
  Form:        Crystal- Powder    
  Colour:        White - Slightly pale yellow    
  Odour:        No data available    
  pH: No data available
  Melting point/freezing point:89°C
    No data available
  Boiling point/range:
  Flash point:        No data available    
  Flammability or explosive
  limits:
    No data available
  Lower:
  Upper:        No data available    
    No data available
  Relative density:
  Solubility(ies):
  [Water]        No data available    
  2,3,4,6-Tetra-O-acetyl-α-D-glucopyranosyl
  Bromide (stabilized with CaCO3)
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
    No data available
  [Other solvents]
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
    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.
  2,3,4,6-Tetra-O-acetyl-α-D-glucopyranosyl
  Bromide (stabilized with CaCO3)

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：81.61

2、   摩尔体积（cm3/mol）：275.9

3、   等张比容（90.2K）：726.2

4、   表面张力（dyne/cm）：47.9

5、   极化率（10-24cm3）：32.35

计算化学数据

1、   疏水参数计算参考值（XlogP）：1.5

2、   氢键供体数量：0

3、   氢键受体数量：9

4、   可旋转化学键数量：9

5、   拓扑分子极性表面积（TPSA）：114

6、   重原子数量：24

7、   表面电荷：0

8、   复杂度：507

9、   同位素原子数量：0

10、   确定原子立构中心数量：5

11、   不确定原子立构中心数量：0

12、   确定化学键立构中心数量：0

13、   不确定化学键立构中心数量：0

14、   共价键单元数量：1

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