β-丙氨酸苄酯对甲苯磺酸盐

β-丙氨酸苄酯对甲苯磺酸盐 基本信息
CAS号 27019-47-2 分子式 C17H21NO5S
分子量 351.41700 精确质量  351.11400
PSA  115.07000 LogP  4.10140

基本信息 展开↓

CAS号:
27019-47-2
3D弹球模型:
立即前往扯扯看
分子式:
C17H21NO5S
分子量:
351.41700
中文名称:
β-丙氨酸苄酯对甲苯磺酸盐
英文名称:
benzyl 3-aminopropanoate,4-methylbenzenesulfonic acid
中文别名:
β-丙氨酸苄酯对甲苯磺酸盐;
Beta-丙氨酸苄酯对甲苯磺酸盐;
对甲苯磺酸beta-丙氨酸苄酯;
β-氨基丙酸苄酯对甲苯磺酸盐;
Β-氨基丙酸苄酯 对甲苯磺酸盐;
3-氨基丙酸苄酯 对甲苯磺酸盐;
对甲苯磺酸BETA-丙氨酸苄酯;
b-氨基丙酸苄酯对甲苯磺酸盐;
beta-Ala-OBzl稵osOH
英文别名:
benzyl 3-aminopropanoate,4-methylbenzenesulfonic acid;
β-Alanine Benzyl Ester p-Toluenesulfonate;
benzyl 3-aminopropanoate tosylate;
Beta-Alanine Benzyl Ester p-Toluenesulfonate Salt;
H-beta-Ala-Obzl Tos;
p-toluenesulphonic acid salt;
Beta-Alanine Benzyl Ester p-Toluenesulfonate;
Benzyl 3-aminopropanoate 4-methylbenzenesulfonate
精确分子量/精确质量:
351.11400
极性分子表面积/PSA:
115.07000
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:
MFCD00039061
PubChem:
24890510
InChI:
InChI=1/C10H13NO2/c11-7-6-10(12)13-8-9-4-2-1-3-5-9/h1-5H,6-8,11H2/p+1

物化性质展开↓

外观与性状:
白色至灰白色粉末
熔点:
138-139°C
沸点:
547.2ºC at 760 mmHg
闪点:
284.7ºC
蒸汽压:
0.00236mmHg at 25°C
存储条件/存储方法:

-20

稳定性相关:

如果遵照规格使用和储存则不会分解

避免接触氧化物

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):138-139

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:
2922499990
WGK_Germany:
3
德国有关水污染物质的分类清单

合成路线查看所有的合成路线

  • 104-15-4

    对甲苯磺酸

  • +

  • 100-51-6

    苯甲醇

  • +

  • 107-95-9

    β-丙氨酸

  • ~97%

  • 27019-47-2

    β-丙氨酸苄酯对甲苯磺酸盐

化学图谱

  1. β-丙氨酸苄酯对甲苯磺酸盐红外图谱(IR1)

  2. β-丙氨酸苄酯对甲苯磺酸盐红外图谱(IR2)

  3. β-丙氨酸苄酯对甲苯磺酸盐质谱(MS)

  4. β-丙氨酸苄酯对甲苯磺酸盐核磁图(13CNMR)

  5. β-丙氨酸苄酯对甲苯磺酸盐核磁图(1HNMR)

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毒理性展开↓

生态数据:

对水是稍微危害的,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

  β-Alanine Benzyl Ester p-Toluenesulfonate      Revision number: 1    
  SAFETY DATA SHEET

Section 1. BASE INFORMATION
  Product name:        β-Alanine Benzyl Ester p-Toluenesulfonate    
             
    1
  Revision number:

Section 2. HAZARDS IDENTIFICATION
  Classification of the GHS
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS        Not classified    
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements
  Pictograms or hazard symbols        None    
  Signal word        No signal word    
  Hazard statement        None    
  Precautionary statements        None    

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
    β-Alanine Benzyl Ester p-Toluenesulfonate
  Component(s):
  Percent:        >98.0%(T)    
  CAS Number:        27019-47-2    
  Chemical Formula:        C10H13NO2·C7H8O3S    

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
    Dry chemical, foam, water spray, carbon dioxide.
  Suitable extinguishing
  media:
  Specific hazards:        Take care as it may decompose upon combustion or in high temperatures to    
    generate poisonous fume.
  Specific methods:        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.
  β-Alanine Benzyl Ester p-Toluenesulfonate

Section 5. FIRE-FIGHTING MEASURES
    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
  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.
    Avoid contact with skin, eyes and clothing.
  Advice on safe handling:
  Storage
  Storage conditions:        Keep container tightly closed. Store in a cool and dark place.    
    Store away from incompatible materials such as oxidizing agents.
  Packaging material:        Law is followed.    

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:
  Color:        Very pale yellow - Pale yellow    
    No data available
  Odor:
  pH: No data available
  Melting point/freezing point:No data available
  Boiling Point/Range:        No data available    
    No data available
  Flash Point:
  Explosive limits
    No data available
  Lower:
  Upper:        No data available    
    No data available
  Density:
  Solubility:        No data available    

Section 10. STABILITY AND REACTIVITY
  Stability:        Stable under proper conditions.    
  Reactivity:        No special reactivity has been reported.    
  Incompartible materials: oxidizing agents
  Hazardous Decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), Sulphur oxides
  Products:

Section 11. TOXICOLOGICAL INFORMATION
    No data available
  Acute Toxicity:
  β-Alanine Benzyl Ester p-Toluenesulfonate

Section 11. TOXICOLOGICAL INFORMATION
    No data available
  Skin corrosion/irritation:
  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):
  Mobillity 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): 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:2922499990

概述:
2922499990 其他氨基酸及其酯及它们的盐(含有一种以上含氧基的除外). 增值税率:17.0% 退税率:9.0% 监管条件:AB(入境货物通关单,出境货物通关单) 最惠国关税:6.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
监管条件:
A.入境货物通关单B.出境货物通关单
检验检疫:
P.进境动植物、动植物产品检疫Q.出境动植物、动植物产品检疫R.进口食品卫生监督检验S.出口食品卫生监督检验M.进口商品检验N.出口商品检验
摘要/Summary:
HS:2922499990 other amino-acids, other than those containing more than one kind of oxygen function, and their esters; salts thereof VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:6.5% General tariff:30.0%

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):无

2.氢键供体数量:2

3.氢键受体数量:6

4.可旋转化学键数量:6

5.互变异构体数量:无

6.拓扑分子极性表面积115

7.重原子数量:24

8.表面电荷:0

9.复杂度:359

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

上下游相关产品

上游产品

更多
  • 104-15-4

    对甲苯磺酸

  • 100-51-6

    苯甲醇

  • 107-95-9

    β-丙氨酸

下游产品

更多
  • 5910-56-5

    3-[(2,2-二甲基丙酰基)氨基]丙酸

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