N-2,4-二硝基苯-L-苯丙氨酸

N-2,4-二硝基苯-L-苯丙氨酸 基本信息
CAS号 1655-54-5 分子式 C15H13N3O6
分子量 331.28000 精确质量 　331.08000
PSA 　140.97000 LogP 　3.73020
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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：
1655-54-5
3D弹球模型：
立即前往扯扯看
分子式：
C15H13N3O6
分子量：
331.28000
中文名称：
N-2,4-二硝基苯-L-苯丙氨酸
英文名称：
N-(2,4-DINITROPHENYL)-L-PHENYLALANINE
中文别名：
N-2,4-二硝基苯-L-苯丙氨酸;
N-2,4-DNP-L-苯丙氨酸;
N-(2,4-二硝基苯基)-L-苯丙胺酸
英文别名：
N-(2,4-DINITROPHENYL)-L-PHENYLALANINE;
N-2,4-dnp-L-phenylalanine;
N-(2,4-Dinitrophenyl)-L-phenylalanine;
N-(2,4-dinitro-phenyl)-L-phenylalanine;
N-(2,4-Dinitrophenyl)phenylalanine;
N-DNP-L-PHENYLALANINE;
N-Dnp-L-phenylalanine;
N-Dnp-L-phenylalanineDnp-Phe-OH;
N-(2,4-dinitrophenyl)-3-phenyl-L-alanine;
N-(2,4-Dinitro-phenyl)-L-phenylalanin;
DNP-phenylalanine;
2-(2,4-dinitroanilino)-3-phenyl-propionic acid;
DNP-L-PHENYLALANINE;
dnp-phe-oh;
N(2,4-dinitrophenyl)-(S)-phenylalanine;
N-(2,4-dinitrophenyl)-phenylanine
精确分子量/精确质量：
331.08000
极性分子表面积/PSA：
140.97000
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：
MFCD00038099
EINECS：
216-742-5
InChI：
The Key: HJQHTLAEPSKXQJ-ZDUSSCGKSA-N

物化性质展开↓

外观与性状：
亮黄色粉末
密度：
1.497 g/cm3
熔点：
187ºC
沸点：
588.5ºC at 760 mmHg
闪点：
309.7ºC
蒸汽压：
1.08E-14mmHg at 25°C
存储条件/存储方法：

-20°C密封储存

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）：187

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

合成路线查看所有的合成路线

  • 63-91-2

    L-苯丙氨酸

  • +

  • 70-34-8

    2,4-二硝基氟苯

  • →

    ~91%

  • 1655-54-5

    N-2,4-二硝基苯-L-苯丙氨酸

  • 63-91-2

    L-苯丙氨酸

  • +

  • 97-00-7

    1-氯-2,4-二硝基苯

  • →

    ~60%

  • 1655-54-5

    N-2,4-二硝基苯-L-苯丙氨酸

  • 584-48-5

    1-溴-2,4-二硝基苯

  • +

  • 63-91-2

    L-苯丙氨酸

  • →

    ~55%

  • 1655-54-5

    N-2,4-二硝基苯-L-苯丙氨酸

化学图谱

  1. N-2,4-二硝基苯-L-苯丙氨酸红外图谱(IR1)

  2. N-2,4-二硝基苯-L-苯丙氨酸核磁图(13CNMR)

  3. N-2,4-二硝基苯-L-苯丙氨酸核磁图(1HNMR)

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MSDS 展开↓

  N-(2,4-Dinitrophenyl)-L-phenylalanine      Revision number: 5    
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        N-(2,4-Dinitrophenyl)-L-phenylalanine    
    
  Revision number:        5    
Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS
    Category 1
  Flammable solids
  HEALTH HAZARDS        Not classified    
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Danger    
  Hazard statements        Flammable solid    
  Precautionary statements:
  [Prevention]        Keep away from heat/sparks/open flames/hot surfaces. - No smoking.    
    Use explosion-proof electrical/ventilating/lighting equipment.
    Wear protective gloves/eye protection/face protection.
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
    N-(2,4-Dinitrophenyl)-L-phenylalanine
  Components:
  Percent:        >98.0%(LC)(T)    
  CAS Number:        1655-54-5    
  Synonyms:        N-Dnp-L-phenylalanine , Dnp-Phe-OH    
  Chemical Formula:        C15H13N3O6    
Section 4. FIRST AID MEASURES
    Remove victim to fresh air and keep at rest in a position comfortable for breathing.
  Inhalation:
    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.    
  N-(2,4-Dinitrophenyl)-L-phenylalanine
  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 Explosion risk in case of fire. Fight fire remotely due to the risk of explosion.
  from the chemical:        Take care as it may decompose upon combustion or in high temperatures to    
    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: Keep containers cool by
    spraying with water. Eliminate all ignition sources 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.
  Prevention of secondary Remove all sources of ignition. Fire-extinguishing devices should be prepared in
  hazards:        case of a fire. Use spark-proof tools and explosion-proof equipment.    
Section 7. HANDLING AND STORAGE
  Precautions for safe handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.    
    Be careful not to cause leakage, overflow, or dispersion. Steam should not be
    generated unnecessarily. Keep away from heat/sparks/open flame/hot surfaces. -No
    smoking. Take measures to prevent the build up of electrostatic charge. Use
    explosion-proof equipment. Avoid shock and friction. Wash hands and face before
    breaks and immediately after handling the product.
    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.    
    Be sure not to give the container unexpected impacts, such as falling down or falling
    off.
    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. 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:        Pale yellow - Yellow    
  Odour:        No data available    
  N-(2,4-Dinitrophenyl)-L-phenylalanine
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  pH: No data available
  Melting point/freezing point:187°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]        No data available    
Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.    
  Possibility of hazardous May explosively decompose on heating, shock, friction, etc.
  reactions:
  Conditions to avoid:        Heat, Spark, Open flame, Static discharge, Shock, Friction    
  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    
  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 and an expert of disposal. You may be able
    to dissolve or mix material with a combustible solvent and little by little burn in a chemical incinerator equipped with
    an afterburner and scrubber system. If a large amount of the substance is burned at a time, an explosion may
    occur. Observe all federal, state and local regulations when disposing of the substance.
Section 14. TRANSPORT INFORMATION
  Hazards Class:        4.1: Flammable solid.    
  UN-No:        1325    
  N-(2,4-Dinitrophenyl)-L-phenylalanine
Section 14. TRANSPORT INFORMATION
  Proper shipping name:        Flammable solid, organic, n.o.s.    
  Packing group:        II    
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：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↓

分子结构数据

1、   摩尔折射率：84.22

2、   摩尔体积（m3/mol）：221.2

3、   等张比容（90.2K）：648.0

4、   表面张力（dyne/cm）：73.5

5、   介电常数（F/m）：无可用

6、   极化率（10-24cm3）：33.39

计算化学数据

1、   疏水参数计算参考值（XlogP）：3.7

2、   氢键供体数量：2

3、   氢键受体数量：7

4、   可旋转化学键数量：5

5、   拓扑分子极性表面积（TPSA）：136

6、   重原子数量：24

7、   表面电荷：0

8、   复杂度：469

9、   同位素原子数量：0

10、   确定原子立构中心数量：0

11、   不确定原子立构中心数量：1

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

上下游相关产品

上游产品

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  • 63-91-2

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  • 70-34-8

    2,4-二硝基氟苯

  • 584-48-5

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  • 97-00-7

    1-氯-2,4-二硝基苯

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