HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Fluorphthalsure
3-Fluorophthalic · 3-Fluorphthalsure · 3-FLUOROPHTHALIC ACID · 3-Fluorophthatic acid · 3-Fluorophthalicacid98% · 3-Fluorophthalic acid 98% · 3-Fluorophthalic acid, 98% 5GR · 3-fluorobenzene-1,2-dicarboxylic acid
Identifikatoren & physikalische Daten
| CAS No. | 1583-67-1 |
|---|---|
| Summenformel | C8H5FO4 |
| Durchschnittliche Molmasse | 184,12 g/mol |
| Monoisotopische Masse | 184,01718686 g/mol |
| SMILES | O=C(O)c1cccc(F)c1C(=O)O |
| InChIKey | BBCQSMSCEJBIRD-UHFFFAOYSA-N |
| PubChem CID | 345381 |
| ChEMBL | CHEMBL1161937 |
| EC No. | 216-433-5 |
| DTXSID | DTXSID60935884 |
| Lokaler Name | 3-Fluorphthalsure |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,6 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 228 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Schmelzpunkt | 175-177 °C (lit.) |
| Siedepunkt | 367.9±27.0 °C(Predicted) |
| Dichte | 1.4111 (estimate) |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | Soluble in water |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 2.32±0.10(Predicted) |
| Farbe | White to Light yellow |
| BRN | 2616684 |
| InChI | InChI=1S/C8H5FO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13) |
| InChIKey | BBCQSMSCEJBIRD-UHFFFAOYSA-N |
| SMILES | C1(C(O)=O)=CC=CC(F)=C1C(O)=O |
| CAS Datenbank | 1583-67-1(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Fluorophthalic acid(1583-67-1) |
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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29173990 |
| 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-Fluorophthalic acid is a widely used chemical and pharmaceutical intermediate, such as being used in the preparation of third-generation quinolone antibacterial drugs.