全氟正戊烷

全氟正戊烷 基本信息
CAS号 678-26-2 分子式 C5F12
分子量 288.03400 精确质量  287.98100
PSA  0.00000 LogP  4.01690

基本信息 展开↓

CAS号:
678-26-2
3D弹球模型:
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分子式:
C5F12
分子量:
288.03400
中文名称:
全氟正戊烷
英文名称:
perfluoropentane
中文别名:
全氟正戊烷;
全氟五烷
英文别名:
perfluoropentane;
Flutec PP50;
Dodecafluoropentane;
Dodecafluor-pentan;
Perflenapent;
EINECS 211-647-5;
1,1,1,2,2,3,3,4,4,5,5,5-dodecafluoropentane;
Perfuoro-n-pentane;
Pentane,dodecafluoro;
perfluoro-n-pentane;
Perfluorpentan;
PERFLUOROPENTANE
精确分子量/精确质量:
287.98100
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。
贝尔斯坦号/MDL:
MFCD00042081
EINECS:
211-647-5
BRN:
1712388
InChI:
The Key: NJCBUSHGCBERSK-UHFFFAOYSA-N

物化性质展开↓

密度:
1,664 g/cm3
熔点:
-120ºC
沸点:
29ºC
闪点:
29ºC
折射率:
1.2412
其它信息:

1.       性状:。

2.       密度(g/mL,25/4℃):1.586930

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):-166

5.       沸点(ºC,常压):29.2

6.       沸点(ºC,5.2kPa):未确定

7.       常温折射率(n20):1.241115

8.       Lennard-Jones参数(A):7.2792

9.       Lennard-Jones参数(K):205.53

10.    自燃点或引燃温度(ºC):未确定

11.    临界温度(K):148.15

12.    临界压力(MPa):2.041

13.    临界密度(g·cm-3):0.610

14.    临界体积(cm3·mol-1):472

15.    临界压缩因子:0.275

16.    偏心因子:0.432

17.    爆炸上限(%,V/V):未确定

18.    爆炸下限(%,V/V):未确定

19.    溶解性:。

安全信息展开↓

包装等级:
III
风险类别:
6.1(b)
危险类别码:
R36/37/38
安全说明:
S23-S9
安全标志:
S9:保持容器在一个有良好通风放的场所。
S23:不要吸入蒸汽。
危险标志:
F,Xi

合成路线查看所有的合成路线

  • 372-48-5

    2-氟吡啶

  • ~37%

  • 2344-10-7

    2,2,3,3,4,4,5,5-octafluoro-1-(trifluoromethyl)pyrrolidine

  • +

  • 678-26-2

    全氟正戊烷

  • +

  • 836-77-1

    N-氟代全氟哌啶

  • +

  • 383-97-1

    383-97-1

  • 110-86-1

    吡啶

  • ~28%

  • 2344-10-7

    2,2,3,3,4,4,5,5-octafluoro-1-(trifluoromethyl)pyrrolidine

  • +

  • 678-26-2

    全氟正戊烷

  • +

  • 836-77-1

    N-氟代全氟哌啶

  • +

  • 383-97-1

    383-97-1

  • 58583-90-7

    methyl 2-piperidin-1-ylacetate

  • ~17%

  • 678-26-2

    全氟正戊烷

  • +

  • 359-71-7

    全氟-N-甲基哌啶

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
RZ9890000
CHEMICAL NAME :
Pentane, dodecafluoro-
CAS REGISTRY NUMBER :
678-26-2
BEILSTEIN REFERENCE NO. :
1712388
LAST UPDATED :
199701
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C5-F12

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
120 gm/m3
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
TLSMA6 Trudy Leningradskogo Sanitarno-Gigienicheskogo Meditsinskogo Instituta. (Leningrad, Russia) V.1-145, 1949-82. Discontinued. Volume(issue)/page/year: 100,103,1972 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X4450 No. of Facilities: 7 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 28 (estimated)
毒理学数据:

1、急性毒性:大鼠(吸入)LC50: 120mg/m3

由于食盐的LD50是3,000 mg/kg,BPA的急性毒性程度与食盐同。

MSDS 展开↓


Section 1: Product Identification
   Chemical Name:       Perfluoro-n-pentane, min. 98%    
   CAS Registry Number:       678-26-2    
   Formula:       C5F12    
   EINECS Number:       211-647-5    
   Chemical Family:       organofluorine compounds    
   Synonym:       duodecafluoropentane, perfluoropentane    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title Compound       678-26-2       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, eyes and skin    
   Eye Contact:       Causes slight to mild irritation of the eyes.    
   Skin Contact:       Causes slight to mild irritation of the skin. May cause redness, itching and pain.    
   Inhalation:       Irritating to the nose, mucous membranes and respiratory tract.    
   No specific information is available on the physiological effects of ingestion. May cause gastrointestinal
   Ingestion:
   irritation, nausea, and vomiting.
   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:       not applicable    
   Autoignition Temperature:       no data    
   Explosion Limits:       no data    
   Extinguishing Medium:       none required    
   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 organic fumes, and corrosive hydrogen and carbonyl fluorides.    
   Decomposion Products:
   Unusual Fire or Explosion Hazards: No unusual fire or explosion hazards.

SECTION 6: Accidental Release Measures
   Small spills can be mixed with vermiculite, sodium carbonate or other suitable non combustible adsorbent and
   Spill and Leak Procedures:
   swept up.

SECTION 7: Handling and Storage
   Handling and Storage:       Store in a tightly sealed container in a cool well ventilated area.    

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:       If possible, 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:       If possible, handle the material in an efficient fume hood.    
   Additional Protection:       No additional protection required.    

SECTION 9: Physical and Chemical Properties
   Color and Form:       colorless liq.    
   Molecular Weight:       288.03    
   Melting Point:       -120°    
   Boiling Point:       29°C    
   Vapor Pressure:       no data    
   Specific Gravity:       1.63+/-0.06@25°C    
   Odor:       none    
   Solubility in Water:       insoluble    

SECTION 10: Stability and Reactivity
   Stability:       (store cold)    
   Hazardous Polymerization:       no hazardous polymerization    
   Conditions to Avoid:       None    
   Incompatibility:       active metals, strong oxidizing agents.    
   Decomposition Products:       carbon monoxide, organic fumes, hydrogen fluoride, and carbonyl fluoride    

SECTION 11: Toxicological Information
   RTECS Data:       Inhalation (rat); LC: 120 gm/m3.    
   Carcinogenic Effects:       No data available    
   Mutagenic Effects:       No data available    
   Tetratogenic Effects:       No data available    

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:       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:27.00

2、   摩尔体积(cm3/mol):176.6

3、   等张比容(90.2K):320.6

4、   表面张力(dyne/cm):10.8

5、   介电常数:

6、   偶极距(10-24cm3):

7、   极化率:10.70

 

计算化学数据


1.疏水参数计算参考值(XlogP):4.5

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:2

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:250

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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