HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Fluoro-5-nitrobenzoic acid
NSC 133450 · BUTTPARK 32\01-76 · RARECHEM AL BO 0445 · uoro-5-nitrobenzoic acid · 2-FLUORO-5-NITROBENZOIC ACID · 2-Fluoro-5-nitrobenzotc acid · 2-FLUORO-5-NITRROBENZOIC ACID · 2-Fluoro-5-nitrobenzoicAcid>3-Carboxy-4-fluoronitrobenzene
Identifikatoren & physikalische Daten
| CAS No. | 7304-32-7 |
|---|---|
| Summenformel | C7H4FNO4 |
| Durchschnittliche Molmasse | 185,11 g/mol |
| Monoisotopische Masse | 185,01243583 g/mol |
| SMILES | O=C(O)c1cc([N+](=O)[O-])ccc1F |
| InChIKey | ICXSHFWYCHJILC-UHFFFAOYSA-N |
| PubChem CID | 280997 |
| EC No. | 627-772-7 |
| DTXSID | DTXSID90299880 |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| 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 | 142-144 °C (lit.) |
| Siedepunkt | 337.7±27.0 °C(Predicted) |
| Dichte | 1.568±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in chloroform, ethanol. |
| pKa (Säurekonstante) | 2.54±0.10(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to pale yellow |
| BRN | 1912835 |
| InChI | InChI=1S/C7H4FNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11) |
| InChIKey | ICXSHFWYCHJILC-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC([N+]([O-])=O)=CC=C1F |
| CAS Datenbank | 7304-32-7(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 50 reports by companies from 9 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 | 29163990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Fluoro-5-nitrobenzoic acid may be used in the synthesis of dibenz[b,f]oxazepin-11(10H)-ones, via the nucleophilic aromatic substitution (SNAr) of fluorine in 2-fluoro-5-nitrobenzoic acid with the OH of various 2-aminophenols on solid support, synthesis of substituted dibenzazocines on solid support, via SNAr of fluorine in 2-fluoro-5-nitrobenzoic acid with the OH function of the immobilized polysubstituted phenols, in the synthesis of oxazepines.