4-溴[2.2]对环芳烷

4-溴[2.2]对环芳烷 基本信息
CAS号 1908-61-8 分子式 C16H15Br
分子量 287.19400 精确质量  286.03600
PSA  0.00000 LogP  4.33290

基本信息 展开↓

CAS号:
1908-61-8
分子式:
C16H15Br
分子量:
287.19400
中文名称:
4-溴[2.2]对环芳烷
英文名称:
4-Bromo[2.2]paracyclophane
中文别名:
4-溴[2.2]对环芳烷
英文别名:
4-Bromo[2.2]paracyclophane;
2-bromo[2.2]paracyclophane;
2-bromo-paracyclophane;
(+/-)-4-bromo[2.2]paracyclophane;
rac-4-bromo[2.2]paracyclophane;
5-bromotricyclo[8.2.2.2^{4,7}]hexadeca-1(12),4,6,10,13,15-hexaene
精确分子量/精确质量:
286.03600
极性分子表面积/PSA:
0.00000
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。

生产制备方法及用途展开↓

制备方法


用作化学试剂

用途简介


用途


用作化学试剂

物化性质展开↓

密度:
1.319g/cm3
沸点:
370.5ºC at 760mmHg
闪点:
174.6ºC
折射率:
1.608
蒸汽压:
0mmHg at 25°C
存储条件/存储方法:

 

 密闭于阴凉干燥环境中

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

  • 1633-22-3

    对二甲苯二聚体

  • ~99%

  • 1908-61-8

    4-溴[2.2]对环芳烷

  • 735-65-9

    4-bromoacetyl[2,2]-para-cyclophane

  • ~62%

  • 1908-61-8

    4-溴[2.2]对环芳烷

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:       racemic-4-Bromo[2.2]paracyclophane, min. 95%    
   CAS Registry Number:       1908-61-8    
   Formula:       C16H15Br    
   EINECS Number:       none    
   Chemical Family:       organic bromide    
   Synonym:       5-Bromotricyclo[8,2,2,24,7]hexadeca-4,6,10,12,13,15-hexaene    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title compound       1908-61-8       100%       no data       no data    

Section 3: Hazards Identification
   Emergency Overview:       Irritating to skin, eyes and respiratory tract.    
   Primary Routes of Exposure:       Ingestion, inhalation    
   Eye Contact:       Causes slight to mild irritation of the eyes.    
   Skin Contact:       Causes slight to mild irritation of the skin.    
   Inhalation:       Irritating to the nose, mucous membranes and respiratory tract.    
   Ingestion:       No specific information is available on the physiological effects of ingestion.    
   Acute Health Affects:       Irritating to skin, eyes and respiratory tract.    
   Chronic Health Affects:       No information on long-term chronic effects.    
   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 unususal 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:       287.19    
   Melting Point:       no data    
   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, organic fumes, hydrogen bromide    

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:75.32

2、   摩尔体积(m3/mol):217.7

3、   等张比容(90.2K):557.3

4、   表面张力(dyne/cm):42.9

5、   极化率10-24cm3):29.85

  

计算化学数据


1.疏水参数计算参考值(XlogP):5.1

2.氢键供体数量:0

3.氢键受体数量:0

4.可旋转化学键数量:0

5.互变异构体数量:无

6.拓扑分子极性表面积0

7.重原子数量:17

8.表面电荷:0

9.复杂度:242

10.同位素原子数量:0

11.确定原子立构中心数量:0

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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