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| CAS No.: | 920-66-1 |
|---|---|
| Name: | 1,1,1,3,3,3-Hexafluoro-2-propanol |
| Molecular Structure: | |
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|
|
| Formula: | C3H2F6O |
| Molecular Weight: | 168.039 |
| Synonyms: | 1,1,1,3,3,3-Hexafluoro-2-hydroxypropane;1,1,1,3,3,3-Hexafluoroisopropanol;1,1,1,3,3,3-Hexafluoroisopropyl alcohol;2,2,2-Trifluoro-1-(trifluoromethyl)ethanol;Bis(trifluoromethyl)methanol;Hexafluoroisopropanol;Hexafluoroisopropyl alcohol;NSC 96336; |
| EINECS: | 213-059-4 |
| Density: | 1.545 g/cm3 |
| Melting Point: | -4 °C(lit.) |
| Boiling Point: | 59 °C at 760 mmHg |
| Flash Point: | 4.4 °C |
| Solubility: | 1000 g/L (25 °C) in water |
| Appearance: | Colorless liquid |
| Hazard Symbols: |
 C,  Xi
|
| Risk Codes: | 20/22-34 |
| Safety: | 26-36/37/39-45-27 |
| Transport Information: | UN 2922 8/PG 2 |
| PSA: | 20.23000 |
| LogP: | 1.47190 |
| Conditions | Yield |
|---|---|
| With isopropyl alcohol at 240℃; for 6h; uncatalyzed Meerwein-Ponndorf-Verley reduction; | 96% |
| With K(1+)*(C54H46P3Ru)(1-)*C10H8*(C2H5)2O; hydrogen In toluene at 85℃; under 4650.4 Torr; for 2h; | |
| With sodium tetrahydroborate In water |
1,1,1,3,3,3-hexafluoroisopropyl chloromethyl ether
A
1,1,1,3',3',3'-hexafluoro-propanol
B
sevoflurane
| Conditions | Yield |
|---|---|
| With hydrogenchloride; potassium fluoride; water; Aliquat HTA-1 at 100℃; for 3h; Product distribution / selectivity; | A 1.05 %Chromat. B 93% |
| With potassium fluoride; potassium hydrogenfluoride; water; Aliquat 175 at 100℃; for 3h; Product distribution / selectivity; | A 3.8 %Chromat. B 89% |
| With potassium fluoride; potassium hydrogenfluoride; water; benzyl triethyl ammonium dichloride at 100℃; for 3h; Product distribution / selectivity; | A 4 %Chromat. B 88% |
chloro-trimethyl-silane
Hexafluoroacetone
A
1,1,1,3',3',3'-hexafluoro-propanol
B
1,1,3,3,3-pentafluoro-2-trimethylsiloxypropene
| Conditions | Yield |
|---|---|
| With magnesium In N,N-dimethyl-formamide at -20 - 0℃; for 1h; Title compound not separated from byproducts.; | A 3% B 80% |
heptafluoropropan-2-ol
1,1,1,3',3',3'-hexafluoro-propanol
| Conditions | Yield |
|---|---|
| With ruthenium on active carbon; hydrogen fluoride; hydrogen at 0 - 25℃; under 7500.75 Torr; for 1h; chemoselective reaction; | 76% |
N-(2,2,2-trifluoro-1-trifluoromethyl-ethylidene)-benzamide
A
1,1,1,3',3',3'-hexafluoro-propanol
B
2-phenyl-4,4-bis(trifluoromethyl)-5-N-methylbenzylamino-2-oxazoline
| Conditions | Yield |
|---|---|
| In pyridine for 25h; Product distribution; Irradiation; | A 60% B 35% |
methyl(1,1,1,3,3,3-hexafluoro-2-propoxo){1,2-bis(diphenylphosphino)ethane}palladium
A
methane
B
ethene
C
1,1,1,3',3',3'-hexafluoro-propanol
| Conditions | Yield |
|---|---|
| In further solvent(s) Thermolysis of starting complex (diphenylmethane, vac., 150°C).; GLC.; | A 15% B 2% C 57% |
piperidine
Hexafluoroacetone
A
1,1,1,3',3',3'-hexafluoro-propanol
B
3-(1-hydroxy-1-trifluoromethyl-2,2,2-trifluoroethyl)-5-(1H-1-trifluoromethyl-2,2,2-trifluoroethyl)-pyridine
C
2,2’-(pyridine-3,5-diyl)bis(1,1,1,3,3,3-hexafluoropropan-2-ol)
| Conditions | Yield |
|---|---|
| In 1,1,2-Trichloro-1,2,2-trifluoroethane at 90℃; | A n/a B 50.5% C 21.3% |
methyl(1,1,1,3,3,3-hexafluoro-2-propoxo)(2,2'-bipyridine)nickel
A
methane
B
ethane
C
1,1,1,3',3',3'-hexafluoro-propanol
| Conditions | Yield |
|---|---|
| In further solvent(s) Thermolysis of soln. of metal complex in diphenylmethane (under vac., 150°C).; GLC.; | A 46% B 16% C <1 |
ethyl(1,1,1,3,3,3-hexafluoro-2-propoxo)(2,2'-bipyridine)nickel
A
ethane
B
ethene
C
1,1,1,3',3',3'-hexafluoro-propanol
| Conditions | Yield |
|---|---|
| In further solvent(s) Thermolysis of starting compd. (diphenylmethane, vac., 150°C).; GLC.; | A 32% B 43% C <1 |
benzaldehyde
Hexafluoroacetone
A
1,1,1,3',3',3'-hexafluoro-propanol
B
benzene
| Conditions | Yield |
|---|---|
| With bis(1,5-cyclooctadiene)nickel (0); 1,3-bis{2,6-bis(diphenylmethyl)-4-methylphenyl}-imidazolin-2-ylidene In tetrahydrofuran at 40℃; Inert atmosphere; | A 11% B 31% |
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Reported in EPA TSCA Inventory.
The IUPAC name of Hexafluoroisopropanol is 1,1,1,3,3,3-hexafluoropropan-2-ol . With the CAS registry number 920-66-1, it is also named as 1,1,1,3,3,3-Hexafluoroisopropanol ; 1,1,1,3,3,3-Hexafluoroisopropyl alcohol ; 2,2,2-Trifluoro-1-(trifluoromethyl)ethanol ; Bis(trifluoromethyl)methanol ; Ethanol, 2,2,2-trifluoro-1-(trifluoromethyl)- ; HFIP .
The Hexafluoroisopropanol is a colorless, volatile liquid with a strong, pungent odor. It is miscible soluble in water and other solvents. It is incompatible with acids, acid chlorides and oxidizing agents. And this product is probably combustible. When heated to decomposition it emits toxic fumes of F−. Industrially Hexafluoroisopropanol is used as an intermediate for pharmaceuticals (anesthetics) and agrochemicals or as a solvent and cleaner in electronics. Because of its acidity (pKa = 9.3), it also can be used as acid in volatile buffers for ion pair HPLC - mass spectrometry of nucleic acids. It has also found use in biochemistry to solubilize peptides.
The Hexafluoroisopropanol can be obtained from hexafluoropropylene via hexafluoroacetone, which is reduced by catalytic hydrogenation or by hydride reagents. (CF3)2CO + H2 → (CF3)2CHOH
The Hexafluoroisopropanol is harmful by inhalation and if swallowed. It can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) Take off immediately all contaminated clothing.
The other characteristics of this product can be summarized as: (1)ACD/BCF (pH 5.5): 16.71 ; (2)ACD/BCF (pH 7.4): 16.64 ; (3)ACD/KOC (pH 5.5): 261.22 ; (4)ACD/KOC (pH 7.4): 260.08 ; (5)#H bond acceptors: 1 ; (6)#H bond donors: 1 ; (7)#Freely Rotating Bonds: 1 ; (8)Index of Refraction: 1.268 ; (9)Molar Refractivity: 18.35 cm3 ; (10)Molar Volume: 108.7 cm3 ; (11)Polarizability: 7.27×10-24 cm3 ; (12)Surface Tension: 14.6 dyne/cm ; (13)Enthalpy of Vaporization: 35.17 kJ/mol ; (14)Vapour Pressure: 159 mmHg at 25°C. People can use the following data to convert to the molecule structure. SMILES: FC(F)(F)C(O)C(F)(F)F; InChI: InChI=1/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H.
The following is the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 300mg/kg (300mg/kg) | Journal of Medicinal Chemistry. Vol. 13, Pg. 1215, 1970. | |
| mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03623, | |
| mouse | LD50 | oral | 600mg/kg (600mg/kg) | Journal of Medicinal Chemistry. Vol. 13, Pg. 1215, 1970. | |
| rat | LC50 | inhalation | 1974ppm/4H (1974ppm) | SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE LUNGS, THORAX, OR RESPIRATION: DYSPNEA BLOOD: OTHER CHANGES | National Technical Information Service. Vol. OTS0571423, |
