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六氟丙酮半水合物

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 结构与计算化学

六氟丙酮半水合物 基本信息

中文名称：
六氟丙酮半水合物 
中文别名：
六氟丙酮倍半水;
六氟丙酮(倍半水合);
六氟丙酮半水合物;
六氟乙酮;
六氟丙酮倍半水合物 
英文名称：
HEXAFLUOROACETONE SESQUIHYDRATE
英文别名：
1,1,1,3,3,3-hexafluoropropan-2-one,trihydrate;
Hexafluoro-2-propanone sesquihydrate;
Hexafluoroacetone 1.5-hydrate;
Acetone,hexafluoro-,sesquihydrate;
1,1,1,3,3,3-Hexafluoroacetone sesquihydrate;
Hexafluoroacetone sesquihydrate;
2-Propanone,hexafluoro-,sesquihydrate 
CAS No.：
13098-39-0
分 子 式：
C3H2F6O2
分 子 量：
184.04
精确分子量：
386.00200
PSA：
61.83000
MDL：
MFCD00149063
风险术语：
24/25-36/37/38-40
分子结构式：
SDS：
查看

六氟丙酮半水合物 制备方法及用途

合成制备方法

精制方法：先将六氟丙酮气体通过五氧化二磷干燥，再通过一个装有被浓硫酸润湿的Pyrex玻璃棉的管子除去乙烯。若需进一步精制可用低温蒸馏的方法。

用途

六氟丙酮水合物是一种优良的溶剂，溶解能力特别强。能与醚和胺形成氢键。可用来从石油馏分中萃取芳香族化合物和用作合成药物的中间体。

六氟丙酮半水合物 物化性质

外观与性状：
无色液体
密度：
1.496g/cm3
熔点：
10ºC
沸点：
234.3ºC at 760mmHg
闪点：
104.3ºC
蒸汽压：
5010mmHg at 25°C
存储条件/存储方法：
库房通风低温干燥,与氧化剂,及食品分开储运
稳定性相关：

化学性质：对热稳定，300℃长时间加热不发生分解。于550~625℃才开始热解。六氟丙酮的反应性强，与水及许多亲核试剂发生激烈反应生成加合物。例如与等摩尔的水发生放热反应，生成1水合物。这是具有偕二醇结构的一种醇，在熔点以上存在下列平衡。

有过量水存在时形成稳定的水合物。六氟丙酮的水合物如(CF3)2CO·1.5H2O和(CF3)2CO·2H2O常温下为液体，在50~100℃时比(CF3)2CO·H2O稳定。

其它信息：

1.       性状：六氟丙酮为气体，其水合物常温下为液体。

2.       相对密度（g/mL,23.3℃）：1.323

3.       熔点（ºC）：-122

4.       沸点（ºC,常压）：-27.4

6.       蒸发热（KJ/kg,25ºC）：128.5

7.       生成热（KJ/mol）：1252

8.       比热容（KJ/(kg·K),0ºC,液）：1.61

9.       比热容（KJ/(kg·K),气）：1.73

10.    临界温度（ºC）：84.1

11.    临界压力（KPa）：2.83

12.    蒸气压（kPa,21.1ºC）：603.3

13.    蒸气压（kPa,54.4ºC）：1468.6

14.    溶解性：可以溶解聚甲醛、聚酰胺、聚酯、聚醇等合成高分子。

六氟丙酮半水合物 安全信息

包装等级：
II
风险类别：
6.1(a)
危险类别码：
R24/25
安全说明：
S36-S45
RTECS号：
UC2660000
安全标志：
S36:穿戴合适的防护服装。
S45:出现意外或者感到不适，立刻到医生那里寻求帮助（最好带去产品容器标签）。
危险标志：
Xi,T

六氟丙酮半水合物 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UC2660000
CHEMICAL NAME :
2-Propanone, hexafluoro-, sesquihydrate
CAS REGISTRY NUMBER :
13098-39-0
LAST UPDATED :
199710
DATA ITEMS CITED :
9
MOLECULAR FORMULA :
C3-F6-O.3/2H2-O
MOLECULAR WEIGHT :
193.06
WISWESSER LINE NOTATION :
FXFFVXFFF 2 &QH 3

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
670 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CRTXB2 CRC Critical Reviews in Toxicology. (CRC Press, Inc., 2000 Corporate Blvd., NW, Boca Raton, FL 33431) V.1- 1971- Volume(issue)/page/year: 21,149,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
300 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 13,1215,1970
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
250 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 13,1215,1970
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
180 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#03172 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2600 mg/kg/2W-I
TOXIC EFFECTS :
Gastrointestinal - hypermotility, diarrhea Blood - changes in bone marrow (not otherwise specified) Related to Chronic Data - death
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0555368 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
DOSE :
1820 mg/kg
SEX/DURATION :
male 14 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - spermatogenesis (incl. genetic material, sperm morphology, motility, and count) Reproductive - Paternal Effects - testes, epididymis, sperm duct
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 68,188,1983
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
DOSE :
1820 mg/kg
SEX/DURATION :
male 14 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - other effects on male
REFERENCE :
TOXID9 Toxicologist. (Soc. of Toxicology, Inc., 475 Wolf Ledge Parkway, Akron, OH 44311) V.1- 1981- Volume(issue)/page/year: 4,135,1984
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
DOSE :
546 mg/kg
SEX/DURATION :
male 14 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - testes, epididymis, sperm duct
REFERENCE :
EXMPA6 Experimental and Molecular Pathology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1962- Volume(issue)/page/year: 40,29,1984
毒理学数据：

1、急性毒性：大鼠皮肤LD50：670mg/kg；小鼠口服LD50：300mg/kg；小鼠腹腔LD50：180mg/kg；

2、其他多剂量毒性数据：大鼠皮肤TDLo：2600 mg/kg/2W-I

3、急性中毒动物表现中枢神经抑制状态，后肢步态不稳，复位反射消失，多数在2~6天后死亡。死亡动物肺部充血、出血和水肿。高浓度的六氟丙酮能损害肝脏。其水合物对皮肤有局部刺激作用，对眼结膜或角膜能造成严重损害，给药2个月后角膜完全浑浊，对光反应消失。

六氟丙酮半水合物 MSDS

  Material Safety Data Sheet
Section 1. Identification of the substance
    Product Name:      Hexafluoroacetone sesquihydrate    
    Synonyms:
Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.
Section 3. Composition/information on ingredients.
    Ingredient name:        Hexafluoroacetone sesquihydrate    
    CAS number:        13098-39-0    
Section 4. First aid measures
    Skin contact:        Immediately wash skin with copious amounts of water for at least 15 minutes while removing    
    contaminated clothing and shoes. If irritation persists, seek medical attention.
    Eye contact:        Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate    
    flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
    attention.
    Inhalation:        Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.    
    Ingestion:        Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.    
Section 5. Fire fighting measures
    In the event of a fire involving this material, alone or in combination with other materials, use dry
    powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
    should be worn.
Section 6. Accidental release measures
    Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
    standards.
    Respiratory precaution:        Wear approved mask/respirator    
    Hand precaution:        Wear suitable gloves/gauntlets    
    Skin protection:        Wear suitable protective clothing    
    Eye protection:        Wear suitable eye protection    
    Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
    for disposal. See section 12.
    Environmental precautions: Do not allow material to enter drains or water courses.
Section 7. Handling and storage
    Handling:        This product should be handled only by, or under the close supervision of, those properly qualified    
    in the handling and use of potentially hazardous chemicals, who should take into account the fire,
    health and chemical hazard data given on this sheet.
    Store in closed vessels.
    Storage:
Section 8. Exposure Controls / Personal protection
    Engineering Controls: Use only in a chemical fume hood.
    Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
    General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.
Section 9. Physical and chemical properties
    Appearance:        Not specified    
    Boiling point:        No data    
    No data
    Melting point:
    Flash point:        No data    
    Density:        No data    
    Molecular formula:        2C3F6O.3H2O    
    Molecular weight:        386.1    
Section 10. Stability and reactivity
    Conditions to avoid: Heat, flames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, hydrogen fluoride.
Section 11. Toxicological information
    No data.
Section 12. Ecological information
    No data.
Section 13. Disposal consideration
    Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
    disposal authority, in accordance with national and regional regulations.
Section 14. Transportation information
    Non-harzardous for air and ground transportation.
Section 15. Regulatory information
    No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
    302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
    Title III, Section 313.

SECTION 16 - ADDITIONAL INFORMATION
N/A

六氟丙酮半水合物 分子结构与计算化学数据

分子结构数据

1、摩尔折射率：16.89

2、摩尔体积（cm3/mol）：107.9

3、等张比容（90.2K）：203.8

4、表面张力（dyne/cm）：12.7

5、介电常数：无可用的

6、极化率（10-24cm3）：6.69

7、单一同位素质量：165.985334 Da

8、标称质量：166 Da

9、平均质量：166.0219 Da

计算化学数据

1、   氢键供体数量：3

2、   氢键受体数量：17

3、   可旋转化学键数量：0

4、   拓扑分子极性表面积（TPSA）：37.1

5、   重原子数量：23

6、   表面电荷：0

7、   复杂度：124

8、   同位素原子数量：0

9、   确定原子立构中心数量： 0

10、   不确定原子立构中心数量：0

11、   确定化学键立构中心数量：0

12、   不确定化学键立构中心数量：0

13、   共价键单元数量：5

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