Hexafluoroacetone trihydrate
HEXAFLUOROACETONE HYDRATE · gc7787 · HFA·3H2O · Hexafluoroacet · uoroacetone trihydrate · Protirelin Impurity 12 · Perfluoroacetone hydrate · PERFLUOROACETONE TRIHYDRATE
Identifikatoren & physikalische Daten
| CAS No. | 34202-69-2 |
|---|---|
| Summenformel | C3H6F6O4 |
| Durchschnittliche Molmasse | 220,07 g/mol |
| Monoisotopische Masse | 220,01702764 g/mol |
| SMILES | O.O.O.O=C(C(F)(F)F)C(F)(F)F |
| InChIKey | SNZAEUWCEHDROX-UHFFFAOYSA-N |
| PubChem CID | 36719 |
| EC No. | 629-519-6 |
| DTXSID | DTXSID201334105 |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 20,1 |
|---|---|
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 10 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 124 |
| Schmelzpunkt | 18-21 °C(lit.) |
| Siedepunkt | 106-108 °C |
| Dichte | 1.579 g/mL at 25 °C(lit.) |
| Dampfdruck | 87.5 psi ( 21 °C) |
| Brechungsindex | n20/D 1.319(lit.) |
| Flammpunkt | 105-106°C |
| Lagerbedingungen | Store at room temperature |
| Löslichkeit | Completely soluble in water |
| Aggregatzustand | liquid |
| Wichte | 1.579 |
| Farbe | colorless |
| Merck | 14,4685 |
| BRN | 607236 |
| InChI | InChI=1S/C3F6O.3H2O/c4-2(5,6)1(10)3(7,8)9/h3*1H2 |
| InChIKey | SNZAEUWCEHDROX-UHFFFAOYSA-N |
| SMILES | C(F)(F)(F)C(=O)C(F)(F)F.O.O.O |
| CAS Datenbank | 34202-69-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| TSCA-Inventar-Status | Yes |
| UN-Transportnummer | UN 2552 6.1/PG 2 |
| Zollcode | 2914790090 |
| RTECS-Nr. | UC2700000 |
| R-Sätze (R) | 23/24/25-34-63 |
| Gefahrensymbole | T |
| hazard_note | Highly Toxic |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Gefahrenklasse | 6.1Acute Tox. 2 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Dam. 1Repr. 2Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Anwendungen & Verwendung
Beschreibung
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].
Verwenden
Hexafluoroacetone trihydrate (HFA3H2O) 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.