HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2,3,4,5-Tetrafluorobenzoic acid
Tetrafluorobenzoic acid · RARECHEM AL BO 0452 · 5-Tetrafluorobenzoic acid · 2,3,4,5-Tetrafluorobenzoic · 2,3,4,5-TETRAFLUOROBEZOIC ACID · 2,3,4,5-TETARFLUOROBENZOIC ACID · 2,3,4,5-TETRAFLUOROBENZOIC ACID · 3,4,5,6-Tetrafluorobenzoic acid
Identifikatoren & physikalische Daten
| CAS No. | 1201-31-6 |
|---|---|
| Summenformel | C7H2F4O2 |
| Durchschnittliche Molmasse | 194,08 g/mol |
| Monoisotopische Masse | 193,99909218 g/mol |
| SMILES | O=C(O)c1cc(F)c(F)c(F)c1F |
| InChIKey | SFKRXQKJTIYUAG-UHFFFAOYSA-N |
| PubChem CID | 297549 |
| EC No. | 601-673-9 |
| DTXSID | DTXSID80304992 |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 211 |
| Schmelzpunkt | 85-87 °C (lit.) |
| Siedepunkt | 135-137 °C(Press: 23 Torr) |
| Dichte | 1.5165 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| pKa (Säurekonstante) | 2.53±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White |
| BRN | 2052670 |
| InChI | InChI=1S/C7H2F4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13) |
| InChIKey | SFKRXQKJTIYUAG-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(F)=C(F)C(F)=C1F |
| CAS Datenbank | 1201-31-6(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 2,3,4,5-tetrafluoro- (1201-31-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2,3,4,5-Tetrafluorobenzoic Acid is used in the synthesis of diterpenoid analogs as antitumor compounds. Also used in the synthesis of novel quinoline lactones.