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2,4-Difluorbenzoesure
2,4-DFBA · NSC 10312 · RARECHEM AL BO 0245 · 2,4-Difluorobenzoic · 4-Difluorobenzoic acid · 2,4-Difuorobenzoic acid · 2,4-diflurobenzoic acid · 2,4-Difluorobenzonicacid
Identifikatoren & physikalische Daten
| CAS No. | 1583-58-0 |
|---|---|
| Summenformel | C7H4F2O2 |
| Durchschnittliche Molmasse | 158,1 g/mol |
| Monoisotopische Masse | 158,01793581 g/mol |
| SMILES | O=C(O)c1ccc(F)cc1F |
| InChIKey | NJYBIFYEWYWYAN-UHFFFAOYSA-N |
| PubChem CID | 74102 |
| EC No. | 216-430-9 |
| DTXSID | DTXSID00166397 |
| Lokaler Name | 2,4-Difluorbenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 161 |
| Stoffklassen | Other Classes -> Benzoic Acid Derivatives |
| Physical Description | White, odorless crystalline powder[Alfa Aesar MSDS] |
| Schmelzpunkt | 188-190 °C (lit.) |
| Siedepunkt | 239.5±20.0 °C(Predicted) |
| Dichte | 1.3486 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)SOLUBLE |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.21±0.10(Predicted) |
| Farbe | Pale Orange to Light Pink |
| BRN | 973355 |
| InChI | InChI=1S/C7H4F2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) |
| InChIKey | NJYBIFYEWYWYAN-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(F)C=C1F |
| CAS Datenbank | 1583-58-0(CAS DataBase Reference) |
| NIST chemische Informationen | 2,4-Difluorobenzoic acid(1583-58-0) |
| EPA chemische Informationen | Benzoic acid, 2,4-difluoro- (1583-58-0) |
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 76 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 2,4-difluoro-PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance. |
| Gefahrenübersicht | A skin and strong eye irritant[Alfa Aesar MSDS] |
| 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
2,4-Difluorobenzoic Acid (cas# 1583-58-0) is a compound useful in organic synthesis.