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3,4-Difluorbenzoesure
Benzoic acid, 3,4-difluoro- · NSC 190686 · TIMTEC-BB SBB006721 · RARECHEM AL BO 0269 · 3,4-Difluorobenzoic · 3,4-Difluorbenzoesure · 3,4-Difluorbenzoicacid · 3,4-Difuorobenzoic acid
Identifikatoren & physikalische Daten
| CAS No. | 455-86-7 |
|---|---|
| Summenformel | C7H4F2O2 |
| Durchschnittliche Molmasse | 158,1 g/mol |
| Monoisotopische Masse | 158,01793581 g/mol |
| SMILES | O=C(O)c1ccc(F)c(F)c1 |
| InChIKey | FPENCTDAQQQKNY-UHFFFAOYSA-N |
| PubChem CID | 99166 |
| EC No. | 207-249-6 |
| DTXSID | DTXSID60196539 |
| Lokaler Name | 3,4-Difluorbenzoesure |
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 | 161 |
| Stoffklassen | Other Classes -> Benzoic Acid Derivatives |
| Physical Description | White crystalline powderOdorless[Alfa Aesar MSDS] |
| Schmelzpunkt | 120-122 °C(lit.) |
| Siedepunkt | 257.0±20.0 °C(Predicted) |
| Dichte | 1.3486 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly)slightly soluble in cold water |
| pKa (Säurekonstante) | 3.80±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White |
| BRN | 2085848 |
| InChI | InChI=1S/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11) |
| InChIKey | FPENCTDAQQQKNY-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(F)C(F)=C1 |
| CAS Datenbank | 455-86-7(CAS DataBase Reference) |
| NIST chemische Informationen | 3,4-Difluorobenzoic acid(455-86-7) |
| EPA chemische Informationen | Benzoic acid, 3,4-difluoro- (455-86-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (83.7%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.3,4-Difluorobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and strong eye irritant[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (83.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163900 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2 |
Anwendungen & Verwendung
Verwenden
3,4-Difluoro-benzoic Acid is a useful synthetic intermediate. It is used to synthesize 2-arylbenzimidazole derivatives as melanin-concentrating hormone receptor 1 (MCH-R1) antagonists.