Hexafluoroacetone trihydrate Chemical Properties

Melting point:

18-21 °C(lit.)

Boiling point:

106-108 °C

Density 

1.579 g/mL at 25 °C(lit.)

vapor pressure 

87.5 psi ( 21 °C)

refractive index 

n20/D 1.319(lit.)

Flash point:

105-106°C

storage temp. 

Store at room temperature

Water Solubility 

Completely soluble in water

form 

liquid

Specific Gravity

1.579

color 

colorless

Merck 

14,4685

BRN 

607236

InChI

InChI=1S/C3F6O.3H2O/c4-2(5,6)1(10)3(7,8)9;;;/h;3*1H2

InChIKey

SNZAEUWCEHDROX-UHFFFAOYSA-N

SMILES

C(F)(F)(F)C(=O)C(F)(F)F.O.O.O

CAS DataBase Reference

34202-69-2(CAS DataBase Reference)

Safety Information

Hazard Codes 

T

Risk Statements 

23/24/25-34-63

Safety Statements 

26-36/37/39-45

RIDADR 

UN 2552 6.1/PG 2

WGK Germany 

3

RTECS 

UC2700000

Hazard Note 

Highly Toxic

TSCA 

Yes

HazardClass 

6.1

PackingGroup 

II

HS Code 

2914790090

Storage Class

6.1A - Combustible acute toxic Cat. 1 and 2
very toxic hazardous materials

Hazard Classifications

Acute Tox. 2 Dermal
Acute Tox. 3 Inhalation
Acute Tox. 3 Oral
Eye Dam. 1
Repr. 2
Skin Corr. 1B

MSDS

• Language:English Provider:Perfluoroacetone trihydrate
• Language:English Provider:SigmaAldrich
• Language:English Provider:ALFA

Hexafluoroacetone trihydrate Usage And Synthesis

Description

Hexafluoroacetone trihydrate, also known as gem diol, hexafluoropropan-2,2- diol, is a covalent hydrate of the ketone. It could used as a structure stabilizer for peptides. It was a metabolite of aerosol propellant HFA-227 and is present in the urine. It was shown to undergo an efficient carbonyl-ene reaction with a variety of alkenes in the presence of molecular sieves under microwave heating and conventional heating producing hexafluoroisopropanol functionalized derivatives in high yields[1-2].

Uses

Hexafluoroacetone trihydrate (HFA?3H2O) is used to produce Sevoflurane,a high quality anesthetic and Bisphenol AF, a crosslinker for fluoroelastomers. It can also be used to produce various high-end fluorinated products such as fluorinated polyimide, etc.

Uses

Hexafluoroacetone trihydrate was used to study the kinetics and thermodynamics of linkage isomerization of (acetone)pentaammineruthenium (III) and-ruthenium (II) complexes. It was used in a study to reconstitute the α-and β-polypeptides of both Rhodobacter sphaeroides and Rhodospirillum rubrum with bacteriochlorophyll a.

General Description

Hexafluoroacetone trihydrate forms crystalline 1:1 complexes with imidazole 3-oxides.

Synthesis

A spherical fluorinated alumina catalyst (30 g) (particle diameter: 2 to 4 mm) was charged into a reaction tube made of SUS316 (inner diameter: 16 mm, length: 460 mm). The reaction tube was heated to 140° C, and hexafluoro-1,2-epoxypropane (purity: 95%, impurity content: 5% hexafluoropropene) was fed into the reaction tube under the conditions of a feed rate of 50 Nml/min and a total pressure of 3 atmospheres. After 1 hour, the exit gas was analyzed by gas chromatography, with the result that the conversion of hexafluoro-1,2-epoxypropane was 100%. The exit gas was passed into the water, producing crude hexafluoroacetone trihydrate.

References

[1] Sridhar M, et al. A facile method for the preparation of hexafluoroisopropanol functionalized derivatives using hexafluoroacetone trihydrate via a carbonyl-ene reaction. Tetrahedron Letters, 2009; 50: 1777-1779.
[2] K?ster U, et al. Biotransformation of the aerosol propellant 1,1,1,2,3,3,3-heptafluoropropane (HFA-227): lack of protein binding of the metabolite hexafluoroacetone. Drug Metabolism and Disposition , 1996.

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