(2R,5R)-2,5-二苯基吡咯烷

(2R,5R)-2,5-二苯基吡咯烷 基本信息
CAS号 155155-73-0 分子式 C16H17N
分子量 223.31300 精确质量 　223.13600
PSA 　12.03000 LogP 　4.18120
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目录
基本信息 物化性质 安全信息 合成路线 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
155155-73-0
3D弹球模型：
立即前往扯扯看
分子式：
C16H17N
分子量：
223.31300
中文名称：
(2R,5R)-2,5-二苯基吡咯烷
英文名称：
(2R,5R)-2,5-diphenylpyrrolidine
中文别名：
(2R,5R)-2,5-二苯基吡咯烷;
(2R,5R)-二苯基吡咯烷
英文别名：
(2R,5R)-2,5-diphenylpyrrolidine;
(+)-(R,R)-2,5-diphenylpyrrolidine;
(R,R)-trans-2,5-diphenylpyrrolidine;
(+)-trans-2,5-diphenylpyrrolidine;
(2R,5R)-(+)-2,5-diphenylpyrrolidine;
(2R,5R)-Diphenylpyrrolidine;
(2R,5R)-2,5-diphenylprrolidine;
D3185;
(2R,5R)-2,5-Diphenylpyrrolidine
精确分子量/精确质量：
223.13600
极性分子表面积/PSA：
12.03000
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：
MFCD07772441
EINECS：
200-838-9
InChI：
The Key: NAOGHMNKMJMMNQ-HZPDHXFCSA-N

物化性质展开↓

密度：
1.048g/cm3
熔点：
50ºC
沸点：
356.13ºC at 760 mmHg
闪点：
110ºC
蒸汽压：
0mmHg at 25°C
其它信息：

1.      性状：未确定

2.      密度（g/mL,25℃）：未确定

3.      相对蒸汽密度（g/mL,空气=1）：未确定

4.      熔点（ºC）：50

5.      沸点（ºC,常压）：未确定

6.      沸点（ºC  3mm）：未确定

7.      折射率：109

8.      闪点（ºC）：110

9.      比旋光度（º）：未确定

10.   自燃点或引燃温度（ºC）：不适用的

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：
2933990090
危险类别码：
R40
安全说明：
S23
危险标志：
Xn: Harmful;N: Dangerous for the environment;

合成路线查看所有的合成路线

  • 1001208-20-3

    ((1R,6S)-4-((tert-butyldimethylsilyl)oxy)-2-((2R,5R)-2,5-diphenylpyrrolidin-1-yl)-6-methylcyclohex-3-en-1-yl)methanol

  • →

  • 155155-73-0

    (2R,5R)-2,5-二苯基吡咯烷

  • +

  • 1119301-19-7

    (4R,5S)-4-(hydroxymethyl)-5-methylcyclohex-2-enone

  • 154777-23-8

    154777-23-8

  • →

  • 155155-73-0

    (2R,5R)-2,5-二苯基吡咯烷

MSDS 展开↓

  (2R,5R)-2,5-Diphenylpyrrolidine      Revision number: 5    
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        (2R,5R)-2,5-Diphenylpyrrolidine    
    
  Revision number:        5    
Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
    Not classified
  HEALTH HAZARDS
  ENVIRONMENTAL HAZARDS
    Category 1
  Acute aquatic hazard
  Long-term aquatic hazard        Category 1    
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Warning    
  Hazard statements
    Very toxic to aquatic life
    Very toxic to aquatic life with long lasting effects
  Precautionary statements:
  [Prevention]        Avoid release to the environment.    
    Collect spillage.
  [Response]
  [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:        (2R,5R)-2,5-Diphenylpyrrolidine    
  Percent:        >95.0%(GC)    
  CAS Number:        155155-73-0    
  Chemical Formula:        C16H17N    
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.
  (2R,5R)-2,5-Diphenylpyrrolidine
Section 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.
  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
    Dry chemical, foam, water spray, carbon dioxide.
  Suitable extinguishing
  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 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: Be careful not to let it flow into rivers, etc., since adverse effects on the environment
    are concerned.
  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 cool and dark place.    
    Store away from incompatible materials such as oxidizing agents.
  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.
    Protective gloves.
  Hand protection:
  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 - Yellow
  Colour:
  Odour:        No data available    
  pH: No data available
  (2R,5R)-2,5-Diphenylpyrrolidine
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Melting point/freezing point:50°C
  Boiling point/range:        No data available    
  Flash point:        No data available    
  Flammability or explosive
  limits:
  Lower:        No data available    
  Upper:        No data available    
  Relative density:        No data available    
  Solubility(ies):
    No data available
  [Water]
  [Other solvents]
  Soluble:        Chloroform    
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:
    No data available
  IARC =
  NTP =        No data available    
  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.
Section 14. TRANSPORT INFORMATION
  Hazards Class:        9: Miscellaneous dangerous goods.    
  UN-No:        3077    
  Proper shipping name:        Environmentally hazardous substance, solid, n.o.s.    
  Packing group:        III    
  (2R,5R)-2,5-Diphenylpyrrolidine
Section 14. TRANSPORT INFORMATION
  Marine pollutant        Y    
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

海关数据查看详细

中国海关编码：2933990090

概述：
2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素：
品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
摘要/Summary：
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构与计算化学数据展开↓

计算化学数据

1.疏水参数计算参考值（XlogP）:3.3

2.氢键供体数量:1

3.氢键受体数量:1

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积12

7.重原子数量:17

8.表面电荷:0

9.复杂度:202

10.同位素原子数量:0

11.确定原子立构中心数量:2

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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  • 1001208-20-3

    ((1R,6S)-4-((tert-butyldimethylsilyl)oxy)-2-((2R,5R)-2,5-diphenylpyrrolidin-1-yl)-6-methylcyclohex-3-en-1-yl)methanol

  • 154777-23-8

    N/A

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