N-对甲苯磺酰基-L-苯丙氨酰氯

N-对甲苯磺酰基-L-苯丙氨酰氯 基本信息
CAS号 29739-88-6 分子式 C16H16ClNO3S
分子量 337.82100 精确质量 　337.05400
PSA 　71.62000 LogP 　4.12170
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等价的CAS号：

90365-18-7,29739-88-6
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目录
基本信息 物化性质 安全信息 毒性 MSDS 海关数据 结构与计算数据

基本信息 展开↓

CAS号：
29739-88-6
3D弹球模型：
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分子式：
C16H16ClNO3S
分子量：
337.82100
中文名称：
N-对甲苯磺酰基-L-苯丙氨酰氯
英文名称：
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride
中文别名：
N-对甲苯磺酰基-L-苯丙氨酰氯;
甲苯磺酰苯基丙氨酰氯;
N-(p-甲苯磺酰基)-L-苯丙氨酰氯;
N-(P-对甲苯磺酰基)-L-苯丙氨氯;
N-对甲苯磺酰-L-苯内氨氯
英文别名：
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride;
(S)-N-(p-tosyl)phenylalaninyl chloride;
N-p-Tosyl-L-phenylalaninyl chloride;
Tosyl-L-phenylalanyl Chloride;
N-(p-toluenesulfonyl)-L-phenylalanyl chloride;
(S)-3-phenyl-2-(toluene-4-sulfonylamino)propionyl chloride;
N-(p-toluenesulfonyl)-S-phenylalanine chloride;
N-p-toluenesulphonyl-L-phenylalanyl chloride;
3-phenyl-2-(toluene-4-sulfonylamino)-propionyl chloride;
(S)-2-(4-methylphenylsulfonamido)-3-phenylpropanoyl chloride;
N-(p-Toluenesulfonyl)-L-phenylalanyl Chloride
精确分子量/精确质量：
337.05400
极性分子表面积/PSA：
71.62000
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/C16H16ClNO3S/c1-12-7-9-14(10-8-12)22(20,21)18-15(16(17)19)11-13-5-3-2-4-6-13/h2-10,15,18H,11

物化性质展开↓

密度：
1.304g/cm3
熔点：
132 °C (dec.)(lit.)
沸点：
492.1ºC at 760 mmHg
闪点：
251.4ºC
折射率：
10 ° (C=3, CHCl3)
蒸汽压：
7.91E-10mmHg at 25°C
存储条件/存储方法：

保持贮藏器密封、储存在阴凉、干燥的地方，确保工作间有良好的通风或排气装置

稳定性相关：

如果遵照规格使用和储存则不会分解，未有已知危险反应

其它信息：

1.         性状：未确定

2.         密度（g/mL,20℃）：未确定

3.         相对蒸汽密度（g/mL,空气=1）：未确定

4.         熔点（ºC）：132

5.         沸点（ºC,常压）：未确定

6.         沸点（ºC, KPa）：未确定

7.         折射率：10º（C=3，CHCl3）

8.         闪点（ºC）：未确定

9.         比旋光度（º）：11

10.      自燃点或引燃温度（ºC）：未确定

11.      蒸气压（Pa,20ºC）：未确定

12.      饱和蒸气压（KPa,25ºC）：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↓

包装等级：
III
风险类别：
8
海关代码：
2935009090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R34
安全说明：
S22-S26-S27-S36/37/39-S45
安全标志：
S22:不要吸入粉尘。
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S27:立刻除去所有污染衣物。
S45:出现意外或者感到不适，立刻到医生那里寻求帮助（最好带去产品容器标签）。
:
危险标志：
C: Corrosive;

毒理性展开↓

生态数据：

若无政府许可，勿将材料排入周围环境。

MSDS 展开↓

  N-(p-Toluenesulfonyl)-L-phenylalanyl Chloride [Optical Revision number: 5
  Resolving Reagent for Alcohols]
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        N-(p-Toluenesulfonyl)-L-phenylalanyl Chloride [Optical Resolving Reagent for    
    Alcohols]
                  
  Revision number:        5    
Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS
  Corrosive to metals        Category 1    
  HEALTH HAZARDS
  Skin corrosion/irritation        Category 1B    
  Serious eye damage/eye irritation        Category 1    
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
    Danger
  Signal word
  Hazard statements        May be corrosive to metals    
    Causes severe skin burns and eye damage
  Precautionary statements:
    Keep only in original container.
  [Prevention]
    Do not breathe dust/fume/gas/mist/vapours/spray.
    Wash hands thoroughly after handling.
    Wear protective gloves/eye protection/face protection.
  [Response]        IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for    
    breathing.
    IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
    IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
    if present and easy to do. Continue rinsing.
    IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse
    skin with water/shower.
    Wash contaminated clothing before reuse.
    Immediately call a POISON CENTER or doctor/physician.
    Absorb spillage to prevent material damage.
  [Storage]        Store locked up.    
    Dispose of contents/container through a waste management company authorized by
  [Disposal]
    the local government.
  [Optical Resolving Reagent for Alcohols]
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        N-(p-Toluenesulfonyl)-L-phenylalanyl Chloride [Optical Resolving Reagent for    
    Alcohols]
  Percent:        >97.0%(T)    
  CAS Number:        29739-88-6    
  Synonyms:        Tosyl-L-phenylalanyl Chloride    
  Chemical Formula:        C16H16ClNO3S    
Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Immediately call a POISON CENTER or doctor/physician.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Gently wash with plenty of    
    soap and water. Immediately call a POISON CENTER or doctor/physician.
  Eye contact:        Rinse cautiously with water for several minutes. Remove contact lenses, if present    
    and easy to do. Continue rinsing.Immediately call a POISON CENTER or
    doctor/physician.
  Ingestion:        Immediately call a POISON CENTER or doctor/physician. Rinse mouth. Do NOT    
    induce vomiting.
  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, carbon dioxide.    
  media:
  Unsuitable extinguishing Water
  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.
    When extinguishing fire, be sure to wear personal protective equipment.
  Special protective
  equipment for firefighters:
Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions,        Use extra personal protective equipment (P3 filter respirator for toxic particles). Keep    
  protective equipment and people away from and upwind of spill/leak. Entry to non-involved personnel should
  emergency procedures: be controlled around the leakage area by 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 Do not allow contact with water. Remove all sources of ignition. Fire-extinguishing
  hazards:        devices should be prepared in case of a fire. Use spark-proof tools and explosion-    
    proof equipment.
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 closed system if possible. Use a local exhaust if dust or aerosol will be
    generated.
    Avoid contact with skin, eyes and clothing.
  Advice on safe handling:
  [Optical Resolving Reagent for Alcohols]
Section 7. HANDLING AND STORAGE
    May develop pressure. Open carefully.
    Use corrosive resistant equipment.
  Conditions for safe storage, including any
  incompatibilities
  Storage conditions:        Keep container tightly closed. Store in a cool and dark place.    
    Store under inert gas.
    Protect from moisture.
    Store locked up.
    Store away from incompatible materials such as oxidizing agents.
    Moisture-sensitive
  Packaging material:        Comply with laws. Keep only in original container.    
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, self-contained breathing apparatus(SCBA), supplied air respirator,
    etc. Use respirators approved under appropriate government standards and follow
    local and national regulations.
    Impervious gloves.
  Hand protection:
  Eye protection:        Safety goggles. A face-shield, if the situation requires.    
  Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Solid    
  Form:        Crystal- Powder    
    White - Pale yellow
  Colour:
  Odour:        No data available    
  pH: No data available
  Melting point/freezing point:132°C (dec.)
    No data available
  Boiling point/range:
  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]        No data available    
Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.    
  Possibility of hazardous Decomposes in contact with water and liberates toxic gases.
  reactions:
  Conditions to avoid:        Moisture    
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), Sulfur oxides, Hydrogen
  products:        chloride    
Section 11. TOXICOLOGICAL INFORMATION
    No data available
  Acute Toxicity:
  Skin corrosion/irritation: No data available
  Serious eye        No data available    
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
  [Optical Resolving Reagent for Alcohols]
Section 11. TOXICOLOGICAL INFORMATION
  IARC =        No data available    
  NTP =        No data available    
  Reproductive toxicity:        No data available    
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
    No data available
  Fish:
  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    
    No data available
  Soil adsorption (Koc):
  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:        8: Corrosive.    
    3261
  UN-No:
  Proper shipping name:        Corrosive solid, acidic, organic, n.o.s.    
    II
  Packing group:
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：2935009090

概述：
2935009090 其他磺（酰）胺. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:35.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
2935009090 other sulphonamides VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:35.0%

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）:3.8

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:6

5.互变异构体数量:无

6.拓扑分子极性表面积71.6

7.重原子数量:22

8.表面电荷:0

9.复杂度:460

10.同位素原子数量:0

11.确定原子立构中心数量:1

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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