HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Fluoro-4-nitrobenzoic acid
3-FLUORO-4-NITROBENZENECARBOXYLIC ACID · BUTTPARK 32\01-75 · 3-Fluoro-4-nitrobenzoic · uoro-4-nitrobenzoic Acid · Tegoprazan Intermediate 1.3 · 3-FLUORO-4-NITROBENZONICACID · 3-FLUORO-4-NITROBENZOIC ACID · 3-FLUORO-4-NITROBENZOIC CAID
Identifikatoren & physikalische Daten
| CAS No. | 403-21-4 |
|---|---|
| Summenformel | C7H4FNO4 |
| Durchschnittliche Molmasse | 185,11 g/mol |
| Monoisotopische Masse | 185,01243583 g/mol |
| SMILES | O=C(O)c1ccc([N+](=O)[O-])c(F)c1 |
| InChIKey | WVZBIQSKLXJFNX-UHFFFAOYSA-N |
| PubChem CID | 230653 |
| EC No. | 630-059-3 |
| DTXSID | DTXSID60960737 |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 83,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 227 |
| Schmelzpunkt | 174-175°C |
| Siedepunkt | 372.8±27.0 °C(Predicted) |
| Dichte | 1.568±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 3.08±0.10(Predicted) |
| Farbe | White to Light yellow to Green |
| InChI | InChI=1S/C7H4FNO4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-3H,(H,10,11) |
| InChIKey | WVZBIQSKLXJFNX-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C([N+]([O-])=O)C(F)=C1 |
| CAS Datenbank | 403-21-4(CAS DataBase Reference) |
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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38-37/38-36-22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36/37/39-37 |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
3-Fluoro-4-nitrobenzoic Acid is used in the synthesis of ABT-072, a non-nucleoside HCV NS5B polymerase inhibitor.