N-对甲苯磺酰-3-吡咯啉

N-对甲苯磺酰-3-吡咯啉 基本信息
CAS号 16851-72-2 分子式 C11H13NO2S
分子量 223.29100 精确质量 　223.06700
PSA 　45.76000 LogP 　2.57420
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目录
基本信息 物化性质 安全信息 合成路线 化学图谱 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
16851-72-2
3D弹球模型：
立即前往扯扯看
分子式：
C11H13NO2S
分子量：
223.29100
中文名称：
N-对甲苯磺酰-3-吡咯啉
英文名称：
1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
中文别名：
N-对甲苯磺酰-3-吡咯啉;
N-(对甲苯磺酰)-3-吡咯啉;
1-(甲苯-4-磺酰基)-2,5-二氢-1H-吡咯;
N-(对甲苯磺酰基)-3-吡咯烷;
1-(对甲苯磺酰基)-2,5-二氢吡咯
英文别名：
1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole;
2,5-dihydro-1-[(4-methylphenyl)sulfonyl]-1H-pyrrole;
N-Tosyl-3-pyrroline;
1-Tosyl-2,5-dihydro-1H-pyrrole;
QC-924;
N-(toluene-4-sulfonyl)-2,5-dihydro-1H-pyrrole;
1-[(4-methylphenyl)-sulfonyl]-2,5-dihydro-1H-pyrrole;
1-(4-Methylsulfonylphenyl)-2,5-dihydropyrrole;
N-(p-Toluenesulfonyl)-3-pyrroline;
1-(toluene-4-sulfonyl)-2,5-dihydro-1H-pyrrole
精确分子量/精确质量：
223.06700
极性分子表面积/PSA：
45.76000
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/C11H13NO2S/c1-10-4-6-11(7-5-10)15(13,14)12-8-2-3-9-12/h2-7H,8-9H2,1H3

物化性质展开↓

密度：
1.264 g/cm3
熔点：
127ºC
沸点：
354.167ºC at 760 mmHg
闪点：
167.994ºC
折射率：
1.601
蒸汽压：
0mmHg 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）：127°C
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

安全信息展开↓

海关代码：
2933990090
危险类别码：
36/37/38
安全说明：
26-36
安全标志：
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。

合成路线查看所有的合成路线

  • 135979-17-8

    N-allyl-4-methyl-N-(3-methylbut-2-en-1-yl)benzenesulfonamide

  • →

    ~99%

  • 16851-72-2

    N-对甲苯磺酰-3-吡咯啉

  • 50487-72-4

    4-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide

  • →

    ~99%

  • 130719-30-1

    N-(对甲苯磺酰)-2-吡咯啉

  • +

  • 16851-72-2

    N-对甲苯磺酰-3-吡咯啉

  • 50487-72-4

    4-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide

  • →

    ~99%

  • 16851-72-2

    N-对甲苯磺酰-3-吡咯啉

化学图谱

  1. N-对甲苯磺酰-3-吡咯啉红外图谱(IR1)

  2. N-对甲苯磺酰-3-吡咯啉红外图谱(IR2)

  3. N-对甲苯磺酰-3-吡咯啉质谱(MS)

  4. N-对甲苯磺酰-3-吡咯啉核磁图(13CNMR)

  5. N-对甲苯磺酰-3-吡咯啉核磁图(1HNMR)

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MSDS 展开↓

  N-(p-Toluenesulfonyl)-3-pyrroline      Revision number: 5    
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        N-(p-Toluenesulfonyl)-3-pyrroline    
    
  Revision number:        5    
Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
  Skin corrosion/irritation        Category 2    
    Category 2A
  Serious eye damage/eye irritation
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Warning    
  Hazard statements        Causes skin irritation    
    Causes serious eye irritation
  Precautionary statements:
    Wash hands thoroughly after handling.
  [Prevention]
    Wear protective gloves/eye protection/face protection.
    IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
  [Response]
    if present and easy to do. Continue rinsing.
    If eye irritation persists: Get medical advice/attention.
    IF ON SKIN: Gently wash with plenty of soap and water.
    If skin irritation occurs: Get medical advice/attention.
    Take off contaminated clothing and wash before reuse.
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        N-(p-Toluenesulfonyl)-3-pyrroline    
  Percent:        >98.0%(GC)    
  CAS Number:        16851-72-2    
  Synonyms:        N-Tosyl-3-pyrroline    
    C11H13NO2S
  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.
  N-(p-Toluenesulfonyl)-3-pyrroline
Section 4. FIRST AID MEASURES
  Skin contact:        Remove/Take off immediately all contaminated clothing. Gently wash with plenty of    
    soap and water. 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.    
  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: 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 cool and dark place.    
    Store away from incompatible materials such as oxidizing agents.
  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:        White - Almost white    
    No data available
  Odour:
  N-(p-Toluenesulfonyl)-3-pyrroline
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  pH: No data available
  Melting point/freezing point:127°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):
  [Water]        No data available    
  [Other solvents]
  Soluble:        Hot methanol    
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
  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    
  NTP =        No data available    
  Reproductive toxicity:        No data available    
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
  Crustacea:        No data available    
    No data available
  Algae:
  Persistence / degradability: No data available
    No data available
  Bioaccumulative
  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    
  N-(p-Toluenesulfonyl)-3-pyrroline
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↓

分子结构数据

  1、 熔点  127°C

  2、   摩尔折射率：60.46

 3、   摩尔体积（m3/mol）：176.6

 4、   等张比容（90.2K）：466.2

 5、   表面张力（3.0 dyne/cm）：48.5

 6、   极化率（0.5 10-24cm3）：23.97

 

计算化学数据

1.疏水参数计算参考值（XlogP）:1.7

2.氢键供体数量:0

3.氢键受体数量:3

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45.8

7.重原子数量:15

8.表面电荷:0

9.复杂度:326

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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