(5AS,10BR)-(-)-5A,10B-二氢-2-(五氟苯基)-4H,6H-茚[2,1-B][1,2,4]三唑[4,3-D][1,4]醇四氟硼酸恶嗪

(5AS,10BR)-(-)-5A,10B-二氢-2-(五氟苯基)-4H,6H-茚[2,1-B][1,2,4]三唑[4,3-D][1,4]醇四氟硼酸恶嗪 基本信息
CAS号 740816-14-2 分子式 C18H11BF9N3O
分子量 467.09600 精确质量  467.08500
PSA  30.93000 LogP  4.19960

基本信息 展开↓

CAS号:
740816-14-2
3D弹球模型:
立即前往扯扯看
分子式:
C18H11BF9N3O
分子量:
467.09600
中文名称:
(5AS,10BR)-(-)-5A,10B-二氢-2-(五氟苯基)-4H,6H-茚[2,1-B][1,2,4]三唑[4,3-D][1,4]醇四氟硼酸恶嗪
英文名称:
2-Pentafluorophenyl-6.10b-dihydro-4H,5aH-5-oxo-3,10c-diaza-2-azoniacyclopenta[c]fluorene tetrafluoroborate
中文别名:
(5AS,10BR)-(-)-5A,10B-二氢-2-(五氟苯基)-4H,6H-茚[2,1-B][1,2,4]三唑[4,3-D][1,4]醇四氟硼酸恶嗪;
(5AS, 10BR)-(-)-5A,10B-二氢-2-(五氟苯基)-4H,6H-茚[2,1-B][1,2,4]三唑[4,3-D][1,4]醇四氟硼酸恶嗪
英文别名:
2-Pentafluorophenyl-6.10b-dihydro-4H,5aH-5-oxo-3,10c-diaza-2-azoniacyclopenta[c]fluorene tetrafluoroborate;
Rovis triazolium catalyst
精确分子量/精确质量:
467.08500
极性分子表面积/PSA:
30.93000
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:
MFCD08459334
PubChem:
24884880
InChI:
The Key: SHVSAJGYPSYKTM-OUYNRQGDSA-N

物化性质展开↓

熔点:
235ºC (dec.)
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:固体

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):235

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

安全信息展开↓

危险类别码:
36/37/38
安全说明:
26-36
危险标志:
Xi

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  • 740816-14-2

    (5AS,10BR)-(-)-5A,10B-二氢-2-(五氟苯基)-4H,6H-茚[2,1-B][1,2,4]三唑[4,3-D][1,4]醇四氟硼酸恶嗪

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  • 740816-14-2

    (5AS,10BR)-(-)-5A,10B-二氢-2-(五氟苯基)-4H,6H-茚[2,1-B][1,2,4]三唑[4,3-D][1,4]醇四氟硼酸恶嗪

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
   (5aS,10bR)-(-)-5a,10b-Dihydro-2-(pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]trizolo[4,3-d][1,4]oxazinium
   Chemical Name:
   tetrafluoroborate, min. 98%
   CAS Registry Number:       740816-14-2    
   Formula:       [C18H11F5N3O]+BF4-    
   EINECS Number:       none    
   Chemical Family:       organic amine salt    
   2-Pentafluorophenyl-2,5a,6,10b-tetrahydro-4H-5-oxa-2,3-diaza-10c-azonia-cyclopenta[c]fluorene;tetrafluorobo
   Synonym:
   rate

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title compound       740816-14-2       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:       Dust causes irritation to eyes    
   Skin Contact:       Causes irritation to skin    
   Inhalation:       Dust is 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 and 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:       no data    
   Autoignition Temperature:       no data    
   Explosion Limits:       no data    
   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 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:       light brown powder    
   Molecular Weight:       467.1    
   Melting Point:       no data    
   Boiling Point:       no data    
   Vapor Pressure:       no data    
   Specific Gravity:       no data    
   Odor:       none    
   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 dioxide, carbon monoxide, organic fumes, borates and fluorinated by-products    

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:       none    


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):无可用

2、   氢键供体数量:0

3、   氢键受体数量:12

4、   可旋转化学键数量:1

5、   拓扑分子极性表面积(TPSA):30.9

6、   重原子数量:32

7、   表面电荷:0

8、   复杂度:576

9、   同位素原子数量:0

10、   确定原子立构中心数量:2

11、   不确定原子立构中心数量:0

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:2

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