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3,5-Difluorobenzoic acid
3,5-Difluorobenzoic · RARECHEM AL BO 0255 · TIMTEC-BB SBB006663 · 3,5-DIFLUOROBENZOIC ACID · 3,5-DifluorobenzoicAcid>3,5-Difluorobenzoicacid98% · Benzoic acid, 3,5-difluoro- · 3,5-Difluorobenzoicacid,97% · 3,5-Difluorobenzoic acid 98%
Identifikatoren & physikalische Daten
| CAS No. | 455-40-3 |
|---|---|
| Summenformel | C7H4F2O2 |
| Durchschnittliche Molmasse | 158,1 g/mol |
| Monoisotopische Masse | 158,01793581 g/mol |
| SMILES | O=C(O)c1cc(F)cc(F)c1 |
| InChIKey | GONAVIHGXFBTOZ-UHFFFAOYSA-N |
| PubChem CID | 101265 |
| EC No. | 610-261-8 |
| DTXSID | DTXSID80196536 |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 151 |
| Schmelzpunkt | 121-123 °C (lit.) |
| Siedepunkt | 243.2±20.0 °C(Predicted) |
| Dichte | 1.3486 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Soluble), Methanol (Slightly) |
| pKa (Säurekonstante) | 3.52±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Pale Yellow |
| BRN | 1940680 |
| InChI | InChI=1S/C7H4F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11) |
| InChIKey | GONAVIHGXFBTOZ-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(F)=CC(F)=C1 |
| CAS Datenbank | 455-40-3(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 3,5-difluoro- (455-40-3) |
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 48 reports by companies from 7 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) | 26-37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,5-Difluorobenzoic Acid can be used as reactant/reagent in Rh(III)-catalyzed regioselective heterocyclization of benzoic acids with acrylates to give phthalides with water as the solvent