(S)-(-)-2-异氰酰基戊二酸二乙酯

(S)-(-)-2-异氰酰基戊二酸二乙酯 基本信息
CAS号 145080-95-1 分子式 C10H15NO5
分子量 229.23000 精确质量  229.09500
PSA  82.03000 LogP  0.59720

基本信息 展开↓

CAS号:
145080-95-1
3D弹球模型:
立即前往扯扯看
分子式:
C10H15NO5
分子量:
229.23000
中文名称:
(S)-(-)-2-异氰酰基戊二酸二乙酯
英文名称:
diethyl (2S)-2-isocyanatopentanedioate
中文别名:
(S)-(-)-2-异氰酰基戊二酸二乙酯;
Diethyl (s)-(-)-2-isocyanatoglutarate Diethyl (s)-(-)-2-isocyanatopentanedioate (s)-(-)-2-Isocyanatoglutaric acid diethyl ester (s)-(-)-2-isocyanatopentanedioic acid diethyl ester (S)-(-)-2-Isocynatoglutaric acid diethyl ester Isocynatoglutaricaciddiethyl
英文别名:
diethyl (2S)-2-isocyanatopentanedioate;
(S)-(-)-2-Isocyanatopentanedioic Acid Diethyl Ester;
N-carbonyl-L-glutamic acid diethyl ester;
diethyl (2S)-2-isocyanatoglutarate;
N-Carbonyl-L-glutaminsaeure-diaethylester;
(S)-(-)-2-Isocyanatoglutaric Acid Diethyl Ester;
Diethyl (S)-(-)-2-Isocyanatopentanedioate;
I0468;
Diethyl (S)-(-)-2-Isocyanatoglutarate;
(S)-2-Isocyanato-glutarsaeure-diaethylester
精确分子量/精确质量:
229.09500
极性分子表面积/PSA:
82.03000
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。
InChI:
The Key: TZTLQVZEVNEAQD-QMMMGPOBSA-N

物化性质展开↓

密度:
1.13g/cm3
沸点:
289.3ºC at 760mmHg
闪点:
114ºC
蒸汽压:
0.002mmHg at 25°C
存储条件/存储方法:

保存方法:冰箱内

其它信息:

1.      性状:未确定

2.      密度(g/mL,20): 113

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):未确定

5.      沸点(ºC,常压):未确定

6.      沸点(ºC   10mmHg):151

7.      折射率:-43.5º

8.      闪点(ºF):

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:
2929109000
危险类别码:
R36/37/38
安全说明:
S26-S36-S37-S39
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。
:

合成路线查看所有的合成路线

  • 75-44-5

    光气

  • +

  • 1118-89-4

    L-谷氨酸二乙酯盐酸盐

  • ~96%

  • 145080-95-1

    (S)-(-)-2-异氰酰基戊二酸二乙酯

  • 75-44-5

    光气

  • 145080-95-1

    (S)-(-)-2-异氰酰基戊二酸二乙酯

MSDS 展开↓

  Diethyl (S)-(-)-2-Isocyanatoglutarate      Revision number: 5    
  SAFETY DATA SHEET

Section 1. IDENTIFICATION
  Product name:        Diethyl (S)-(-)-2-Isocyanatoglutarate    
    
  Revision number:        5    

Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
  Acute toxicity (Oral)        Category 4    
    Category 4
  Acute toxicity (Inhalation)
  Skin corrosion/irritation        Category 2    
    Category 2A
  Serious eye damage/eye irritation
  Specific target organ toxicity        Respiratory tract irritation    
  - Single exposure [Category 3]
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
    Warning
  Signal word
  Hazard statements        Harmful if swallowed or if inhaled    
    Causes skin irritation
    Causes serious eye irritation
    May cause respiratory irritation
  Precautionary statements:
    Avoid breathing dust/fume/gas/mist/vapours/spray.
  [Prevention]
    Use only outdoors or in a well-ventilated area.
    Do not eat, drink or smoke when using this product.
    Wash hands thoroughly after handling.
    Wear protective gloves/eye protection/face protection.
  Diethyl (S)-(-)-2-Isocyanatoglutarate

Section 2. HAZARDS IDENTIFICATION
  [Response]        IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for    
    breathing. Call a POISON CENTER or doctor/physician if you feel unwell.
    IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell.
    Rinse mouth.
    IF IN EYES: 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.
    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.
    Call a POISON CENTER or doctor/physician if you feel unwell.
  [Storage]        Store in a well-ventilated place. Keep container tightly closed.    
    Store locked up.
  [Disposal]        Dispose of contents/container through a waste management company authorized by    
    the local government.

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
    Diethyl (S)-(-)-2-Isocyanatoglutarate
  Components:
  Percent:        >97.0%(GC)    
  CAS Number:        145080-95-1    
  Synonyms:        Diethyl (S)-(-)-2-Isocyanatopentanedioate , (S)-(-)-2-Isocyanatoglutaric Acid Diethyl    
    Ester , (S)-(-)-2-Isocyanatopentanedioic Acid Diethyl Ester
  Chemical Formula:        C10H15NO5    

Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Call a POISON CENTER or doctor/physician if you feel unwell.
  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:        Call a POISON CENTER or doctor/physician 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:
  Unsuitable extinguishing Solid streams of 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.
  Special protective        When extinguishing fire, be sure to wear personal protective equipment.    
  equipment for firefighters:

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions,        Use extra personal protective equipment (self-contained breathing apparatus). Keep    
  protective equipment and people away from and upwind of spill/leak. Ensure adequate ventilation. Entry to non-
  emergency procedures: involved personnel should be controlled around the leakage area by roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Diethyl (S)-(-)-2-Isocyanatoglutarate

Section 6. ACCIDENTAL RELEASE MEASURES
  Methods and materials for Absorb spilled material in a suitable absorbent (e.g. rag, dry sand, earth, saw-dust).
  containment and cleaning In case of large amount of spillage, contain a spill by bunding. Adhered or collected
  up: material should be promptly disposed of, in accordance with 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 generation of vapour or mist. Wash hands and face thoroughly after
    handling.
    Use a closed system if possible. Use a ventilation, local exhaust if vapour 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 refrigerator.    
    Store under inert gas.
    Store locked up.
    Store away from incompatible materials such as oxidizing agents.
    Heat-sensitive, Air-sensitive
    Comply with laws.
  Packaging material:

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: Half or full facepiece 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):        Liquid    
  Form:        Clear    
    Very pale yellow - Yellow
  Colour:
  Odour:        No data available    
  pH: No data available
  Melting point/freezing point:No data available
  Boiling point/range:        151°C/1.3kPa    
  Flash point:        No data available    
  Flammability or explosive
  limits:
  Lower:        No data available    
  Upper:        No data available    
  Relative density:        1.13    
  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 No special reactivity has been reported.
  reactions:
  Incompatible materials: Oxidizing agents
  Diethyl (S)-(-)-2-Isocyanatoglutarate

Section 10. STABILITY AND REACTIVITY
  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:
    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 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    
    Not listed
  UN-No:

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.
  Diethyl (S)-(-)-2-Isocyanatoglutarate


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2929109000

概述:
2929109000. 其他异氰酸酯. 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:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2929109000. other isocyanates. VAT:17.0%. Tax rebate rate:13.0%. . 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:56.64

2、摩尔体积(cm3/mol):201.4

3、等张比容(90.2K):500.5

4、表面张力(dyne/cm):38.1

5、介电常数:无可用的

6、极化率(10-24cm3):22.45

7、单一同位素质量:229.095023 Da

8、标称质量:229 Da

9、平均质量:229.2298 Da

计算化学数据


1.疏水参数计算参考值(XlogP):2

2.氢键供体数量:0

3.氢键受体数量:6

4.可旋转化学键数量:9

5.互变异构体数量:无

6.拓扑分子极性表面积82

7.重原子数量:16

8.表面电荷:0

9.复杂度:283

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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