HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2,6-Difluorbenzoesure
2,6-Difluorobenzoic · NSC 126584 · 2.6-Difluorobe · AKOS BBS-00003807 · RARECHEM AL BO 0020 · Difluorobenzoicacid · Difluorobenzoic aci · 6-Difluorobenzoic acid
Identifikatoren & physikalische Daten
| CAS No. | 385-00-2 |
|---|---|
| Summenformel | C7H4F2O2 |
| Durchschnittliche Molmasse | 158,1 g/mol |
| Monoisotopische Masse | 158,01793581 g/mol |
| SMILES | O=C(O)c1c(F)cccc1F |
| InChIKey | ONOTYLMNTZNAQZ-UHFFFAOYSA-N |
| PubChem CID | 9796 |
| EC No. | 206-856-3 |
| DTXSID | DTXSID7075391 |
| Lokaler Name | 2,6-Difluorbenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 151 |
| Stoffklassen | Other Classes -> Benzoic Acid Derivatives |
| Pestizide | Environmental transformation -> Pesticide transformation products (metabolite, successor) |
| LogP (Verteilungskoeffizient) | 1.59 |
| Dampfdruck | 0.02 [mmHg] |
| Physical Description | Light brown crystalline solid[Aldrich MSDS] |
| Schmelzpunkt | 157-161 °C (lit.) |
| Siedepunkt | 72-77°C 13mm |
| Dichte | 1.3486 (estimate) |
| Flammpunkt | 72-77°C/13mm |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 2.34±0.10(Predicted) |
| Farbe | White to Light yellow to Light orange |
| BRN | 973774 |
| InChI | 1S/C7H4F2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11) |
| InChIKey | ONOTYLMNTZNAQZ-UHFFFAOYSA-N |
| SMILES | OC(=O)c1c(F)cccc1F |
| CAS Datenbank | 385-00-2(CAS DataBase Reference) |
| NIST chemische Informationen | 2,6-Difluorobenzoic acid(385-00-2) |
| EPA chemische Informationen | 2,6-Difluorobenzoic acid (385-00-2) |
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 52 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 2,6-difluoro-PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: Active Update: 10-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/240042,6-Difluorobenzoic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Gefahrenübersicht | A skin and strong eye irritant[Aldrich MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163900 |
| RTECS-Nr. | DG8559000 |
| R-Sätze (R) | 36/37/38-37/38-36 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2,6-Difluorobenzoic acid has been used in the synthesis of 2,6-difluoro-N-(3-methoxy-1H-pyrazolo[3,4-b]pyridine-5-yl)-3-(propylsulfonamidio)benzamide and methyl 2,6-difluorobenzoate.