5,6-二乙酰氧基吲哚

5,6-二乙酰氧基吲哚 基本信息
CAS号 15069-79-1 分子式 C12H11NO4
分子量 233.22000 精确质量 　233.06900
PSA 　68.39000 LogP 　2.01850
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目录
基本信息 物化性质 合成路线 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
15069-79-1
3D弹球模型：
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分子式：
C12H11NO4
分子量：
233.22000
中文名称：
5,6-二乙酰氧基吲哚
英文名称：
5,6-Diacetoxyindole
中文别名：
5,6-二乙酰氧基吲哚;
2-Chloro-3-Methylbenzoicacid;
2-Chloro-3-Methyl-Benzoic Acid;
2-Chloro-3-methylbenzoic acid;
N-(苄氧羰基)-2-甲基丙氨酸;
methyl (2S)-amino(phenyl)ethanoate hydrochloride (1:1);
L-PHENYLGLYCINE METHYL ESTER HCL;
L-PHENYLGLYCINE METHYL ESTER HYDROCHLORIDE SALT;
H-(PH)GLY-OME HCL;
(S)-(+)-2-PHENYLGLYCINE METHYL ESTER HYDROCHLORIDE;
PHENYLGLYCINE-OME HCL;
L-Phenylglycine Methyl Ester,Hydrochloride;
methyl N-phenylglycinate hydrochloride (1:1);
(S)-(+)-2-phenylglycine methyl ester hydrochlorid;
Magnesium silicon oxide (Mg2Si308);
magnesium hydroxy(oxo)silanolate oxosilanediolate hydrate (2:2:1:1);
silicic acid (H_2_SiO_3_), magnesium salt, hydrate (3:2:1);
dimagnesium 1,5-dioxotrisiloxane-1,3,3,5-tetrolate;
Magnesium trisilicate;
Talc;
zinc bis(dibenzylcarbamodithioate);
dibenzyldithiocarbamate;
Dibenzyldithiocarbamic Acid, Zinc Salt;
Rubber Accelerator PX;
N-Ethyl-N-phenyldithiocarbamic acid zinc salt;
zinc bis[(2Z)-4-oxopent-2-en-2-olate];
Zn.Ac.Ac;
TMG-623;
UNII-BJ4HF6IU1D;
Visken;
(1)-1-(1H-Indol-4-yloxy)-3-(isopropylamino)propan-2-ol;
2
英文别名：
5,6-Diacetoxyindole;
(6-acetyloxy-1H-indol-5-yl) acetate
精确分子量/精确质量：
233.06900
极性分子表面积/PSA：
68.39000
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/C12H11NO4/c1-7(14)16-11-5-9-3-4-13-10(9)6-12(11)17-8(2)15/h3-6,13H,1-2H3

物化性质展开↓

密度：
1.316g/cm3
沸点：
413.8ºC at 760 mmHg
闪点：
204ºC
折射率：
1.607
蒸汽压：
4.69E-07mmHg at 25°C
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： 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

合成路线查看所有的合成路线

  • 99459-14-0

    1,2-Benzenediol, 4-nitro-5-[(1E)-2-nitroethenyl]-, diacetate (ester)

  • →

    ~68%

  • 15069-79-1

    5,6-二乙酰氧基吲哚

  • 64-17-5

    乙醇

  • +

  • 99459-14-0

    1,2-Benzenediol, 4-nitro-5-[(1E)-2-nitroethenyl]-, diacetate (ester)

  • +

  • 64-19-7

    乙酸

  • →

  • 15069-79-1

    5,6-二乙酰氧基吲哚

  • 3131-52-0

    二羟吲哚

  • →

  • 15069-79-1

    5,6-二乙酰氧基吲哚

MSDS 展开↓

  5,6-Diacetoxyindole      Revision number: 6    
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        5,6-Diacetoxyindole    
    
  Revision number:        6    
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:        5,6-Diacetoxyindole    
  Percent:        >98.0%(HPLC)(N)    
  CAS Number:        15069-79-1    
  Chemical Formula:        C12H11NO4    
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.    
  5,6-Diacetoxyindole
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 cool and dark place.    
    Store under inert gas.
    Store away from incompatible materials such as oxidizing agents.
    Light-sensitive, Air-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    
    White - Slightly pale yellow red
  Colour:
  Odour:        No data available    
  pH: No data available
  Melting point/freezing point:138°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):
    No data available
  [Water]
  [Other solvents]        No data available    
  5,6-Diacetoxyindole
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)
  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 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
    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.
  5,6-Diacetoxyindole

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

五、分子性质数据：

1、   摩尔折射率：61.21

2、   摩尔体积（m3/mol）：177.1

3、   等张比容（90.2K）：473.7

4、   表面张力（dyne/cm）：51.1

5、   极化率（10-24cm3）：24.26

计算化学数据

1.疏水参数计算参考值（XlogP）:1.6

2.氢键供体数量:1

3.氢键受体数量:4

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积68.4

7.重原子数量:17

8.表面电荷:0

9.复杂度:318

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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