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4,4,4-Trifluorobutanoic acid
4,4,4-TRIFLUOROBUTANOIC ACID · RARECHEM AL BO 0992 · 4,4-Trifluorobutyric acid · 4,4,4-TRIFLUOROBUTYRIC ACID · 4,4,4-Trifluorobutyricacid,97% · butanoic acid, 4,4,4-trifluoro- · 4,4,4-Trifluorobutyric acid 97% · 4,4,4-Trifluorobutanoic acid 97%
Identifikatoren & physikalische Daten
| CAS No. | 406-93-9 |
|---|---|
| Summenformel | C4H5F3O2 |
| Durchschnittliche Molmasse | 142,08 g/mol |
| Monoisotopische Masse | 142,02416406 g/mol |
| SMILES | O=C(O)CCC(F)(F)F |
| InChIKey | WTUCTMYLCMVYEX-UHFFFAOYSA-N |
| PubChem CID | 2777085 |
| EC No. | 670-541-0 |
| DTXSID | DTXSID30380367 |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 107 |
| Schmelzpunkt | 25-31 °C |
| Siedepunkt | 166-167°C |
| Dichte | >1.0 |
| Brechungsindex | n20/D 1.351 |
| Flammpunkt | 166-167°C |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | pK1:4.16 (25°C) |
| Aggregatzustand | powder to lump |
| Farbe | White to Almost white |
| Löslichkeit | Soluble in water. |
| InChI | InChI=1S/C4H5F3O2/c5-4(6,7)2-1-3(8)9/h1-2H2,(H,8,9) |
| InChIKey | WTUCTMYLCMVYEX-UHFFFAOYSA-N |
| SMILES | C(O)(=O)CCC(F)(F)F |
| CAS Datenbank | 406-93-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3265 |
| Zollcode | 29159000 |
| R-Sätze (R) | 34-36 |
| Gefahrensymbole | C,Xi |
| hazard_note | Corrosive |
| Sicherheitshinweise (S) | 26-36/37/39-45-20 |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
4,4,4-Trifluorobutyric acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.