(4S,5R)-(-)-4-苄基-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-十三氟辛基)-2-恶唑烷酮,99%

(4S,5R)-(-)-4-苄基-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-十三氟辛基)-2-恶唑烷酮,99% 基本信息
CAS号 857637-92-4 分子式 C18H14F13NO2
分子量 523.28900 精确质量  523.08200
PSA  41.82000 LogP  5.86510

基本信息 展开↓

CAS号:
857637-92-4
3D弹球模型:
立即前往扯扯看
分子式:
C18H14F13NO2
分子量:
523.28900
中文名称:
(4S,5R)-(-)-4-苄基-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-十三氟辛基)-2-恶唑烷酮,99%
英文名称:
(4S,5R)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one
中文别名:
(4S,5R)-(-)-4-苄基-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-十三氟辛基)-2-恶唑烷酮,99%;
(4S,5R)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one
英文别名:
(4S,5R)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one;
2-Oxazolidinone,4-(phenylmethyl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-,(4S,5R);
(4S,5R)-4-benzyl-5-(1'H,1'H,2'H,2'H-perfluorooctyl)-2-oxazolidinone;
(4S,5R)-4-benzyl-5-(1'H,1'H,2'H,2'H-perfluorooctyl)-oxazolidin-2-one;
(4S,5R)-(-)-4-Benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxazolidinone
精确分子量/精确质量:
523.08200
极性分子表面积/PSA:
41.82000
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: LPSJVRKHQCWHPG-WDEREUQCSA-N

物化性质展开↓

存储条件/存储方法:

 

 密封于阴凉干燥环境中

稳定性相关:

 

遵照规定使用和储存则不会分解。

其它信息:

1.       性状:无可用

2.       密度(g/mL,25/4):无可用

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):无可用

5.       沸点(ºC,常压):无可用

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:无可用

8.       闪点(ºC):无可用

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性:无可用

合成路线查看所有的合成路线

  • 871210-15-0

    (2S,3R)-2-(ethoxycarbonylamino)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-1-phenyl-undecan-3-ol

  • ~95%

  • 857637-92-4

    (4S,5R)-(-)-4-苄基-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-十三氟辛基)-2-恶唑烷酮,99%

  • 857637-85-5

    (3'R,4S,5R)-4-benzyl-3-(3',4'-dimethyl-pentanoyl)-5-(1'H,1'H,2'H,2'H-perfluorooctyl)-2-oxazolidinone

  • ~88%

  • 857637-92-4

    (4S,5R)-(-)-4-苄基-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-十三氟辛基)-2-恶唑烷酮,99%

  • +

  • 54665-38-2

    54665-38-2

  • 91084-05-8

    L-Phenylalanine, N-(ethoxycarbonyl)-, methyl ester

  • 857637-92-4

    (4S,5R)-(-)-4-苄基-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-十三氟辛基)-2-恶唑烷酮,99%

毒理性展开↓

生态数据:

 

该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓


Section 1: Product Identification
   Chemical Name:       (4S,5R)-(-)-4-Benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl-2-oxazolidinone, 99%    
   CAS Registry Number:       857637-92-4    
   Formula:       C18H14F13NO2    
   EINECS Number:       none    
   Chemical Family:       organic amine    
   Synonym:       (4S,5R)-(-)-4-Benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-octyl)-oxazolidin-2-one    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title compound       857637-92-4       100%       2.5mg/m3 (as F)       2.5mg/m3 (as F)    

Section 3: Hazards Identification
   Emergency Overview:       Irritating to skin, eyes and respiratory tract.    
   Primary Routes of Exposure:       Ingestion, inhalation, skin, eyes    
   Eye Contact:       Causes irritation of the eyes.    
   Skin Contact:       Causes irritation of the skin.    
   Inhalation:       Irritating to the nose, mucous membranes and respiratory tract.    
   Ingestion:       No information available on the physiological effects of ingestion. May be harmful if swallowed.    
   Acute Health Affects:       Irritating to skin, eyes and respiratory tract.    
   Product contains fluorine which under certain conditions of use, decomposition, or metabolism, may generate
   Chronic Health Affects:       fluoride ion, causing, nausea, vomiting, labored breathing, hypocalcaemia, deterioration of bone and tooth    
   structure, kidney and liver damage.
   NTP:       No    
   IARC:       No    
   OSHA:       No    

SECTION 4: First Aid Measures
   Immediately flush the eyes with copious amounts of water for at least 10-15 minutes. A victim may need
   Eye Exposure:
   assistance in keeping their eye lids open. Get immediate medical attention.
   Wash the affected area with water. Remove contaminated clothes if necessary. Seek medical assistance if
   Skin Exposure:
   irritation persists.
   Remove the victim to fresh air. Closely monitor the victim for signs of respiratory problems, such as difficulty
   Inhalation:
   in breathing, coughing, wheezing, or pain. In such cases seek immediate medical assistance.
   Seek medical attention immediately. Keep the victim calm. Give the victim water (only if conscious). Induce
   Ingestion:
   vomiting only if directed by medical personnel.

SECTION 5: Fire Fighting Measures
   Flash Point:       none    
   Autoignition Temperature:       none    
   Explosion Limits:       none    
   Extinguishing Medium:       carbon dioxide, dry powder or foam    
   If this product is involved in a fire, fire fighters should be equipped with a NIOSH approved positive pressure
   Special Fire Fighting Procedures:
   self-contained breathing apparatus and full protective clothing.
   Hazardous Combustion and       If involved in a fire, this material may emit toxic and irritating fumes.    
   Decomposion Products:
   Unusual Fire or Explosion Hazards: No unusual fire or explosion hazards.

SECTION 6: Accidental Release Measures
   Spill and Leak Procedures:       Small spills can be mixed with vermiculite or sodium carbonate and swept up.    

SECTION 7: Handling and Storage
   Handling and Storage:       Store in a tightly sealed container. Keep in a cool, dry, well ventilated place.    

SECTION 8: Exposure Controls and Personal Protection
   Eye Protection:       Always wear approved safety glasses when handling a chemical substance in the laboratory.    
   Skin Protection:       Wear protective clothing and gloves.    
   Ventilation:       Handle the material in an efficient fume hood.    
   If ventilation is not available a respirator should be worn. The use of respirators requires a Respirator
   Respirator:
   Protection Program to be in compliance with 29 CFR 1910.134.
   Ventilation:       Handle the material in an efficient fume hood.    
   Additional Protection:       No additional protection required.    

SECTION 9: Physical and Chemical Properties
   Color and Form:       white powder    
   Molecular Weight:       523.29    
   Melting Point:       90-95°    
   Boiling Point:       no data    
   Vapor Pressure:       no data    
   Specific Gravity:       no data    
   Odor:       not determined    
   Solubility in Water:       insoluble    

SECTION 10: Stability and Reactivity
   Stability:       air and moisture stable    
   Hazardous Polymerization:       no hazardous polymerization    
   Conditions to Avoid:       none    
   Incompatibility:       strong oxidizing agents    
   Decomposition Products:       carbon monoxide, carbon dioxide, carbonyl fluoride, nitrogen oxides and organic fumes    

SECTION 11: Toxicological Information
   RTECS Data:       No information available in the RTECS files.    
   Carcinogenic Effects:       No data    
   Mutagenic Effects:       No data    
   Tetratogenic Effects:       No data    

SECTION 12: Ecological Information
   Ecological Information:       No information available    

SECTION 13: Disposal Considerations
   Disposal:       Dispose of according to local, state and federal regulations.    

SECTION 14: Transportation
   Shipping Name (CFR):       Non-hazardous    
   Hazard Class (CFR):       NA    
   Additional Hazard Class (CFR):       NA    
   Packaging Group (CFR):       NA    
   UN ID Number (CFR):       NA    
   Shipping Name (IATA):       Non-hazardous    
   Hazard Class (IATA):       NA    
   Additional Hazard Class (IATA):       NA    
   Packaging Group (IATA):       NA    
   UN ID Number (IATA):       NA    

SECTION 15: Regulatory Information
   TSCA:       Not listed in the TSCA inventory    
   SARA (Title 313):       Title compound not listed    
   Second Ingredient:       Not listed in the TSCA inventory.    


SECTION 16 - ADDITIONAL INFORMATION
N/A

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:无可用

2、   摩尔体积(cm3/mol):无可用       

3、   等张比容(90.2K):无可用

4、   表面张力(dyne/cm):无可用

5、   极化率:无可用

计算化学数据


1.疏水参数计算参考值(XlogP):7

2.氢键供体数量:1

3.氢键受体数量:15

4.可旋转化学键数量:9

5.互变异构体数量:2

6.拓扑分子极性表面积38.3

7.重原子数量:34

8.表面电荷:0

9.复杂度:732

10.同位素原子数量:0

11.确定原子立构中心数量:2

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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  • 857637-81-1

    (E)-(4S,5R)-4-benzyl-3-(2'-butenoyl)-5-(1'H,1'H,2'H,2'H-perfluorooctyl)-2-oxazolidinone

  • 857637-84-4

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