HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Fluor-3-nitrobenzoesure
3-NITRO-4-FLUOROBENZOIC ACID · NSC 10311 · BUTTPARK 32\01-78 · RARECHEM AL BO 0969 · TIMTEC-BB SBB008336 · Afatinib Impurity 100 · 4-Fluoro-3-nitrobenzoic · uoro-3-nitrobenzoic Acid
Identifikatoren & physikalische Daten
| CAS No. | 453-71-4 |
|---|---|
| Summenformel | C7H4FNO4 |
| Durchschnittliche Molmasse | 185,11 g/mol |
| Monoisotopische Masse | 185,01243583 g/mol |
| SMILES | O=C(O)c1ccc(F)c([N+](=O)[O-])c1 |
| InChIKey | BOJWTAQWPVBIPG-UHFFFAOYSA-N |
| PubChem CID | 67987 |
| EC No. | 207-221-3 |
| DTXSID | DTXSID30196465 |
| Lokaler Name | 4-Fluor-3-nitrobenzoesure |
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 | 123-126 °C (lit.) |
| Siedepunkt | 92°C 15mm |
| Dichte | 1.5071 (estimate) |
| Flammpunkt | 92°C/15mm |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | 95% ethanol: soluble50mg/mL, clear, light yellowinsoluble |
| pKa (Säurekonstante) | 3.54±0.10(Predicted) |
| Aggregatzustand | Powder or Crystals |
| Farbe | Light yellow to tan |
| BRN | 2107562 |
| InChI | InChI=1S/C7H4FNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11) |
| InChIKey | BOJWTAQWPVBIPG-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(F)C([N+]([O-])=O)=C1 |
| CAS Datenbank | 453-71-4(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Fluoro-3-nitrobenzoic acid(453-71-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (83%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (83%) |
| Wassergefährdungsklasse (WGK) | 2 |
| Zollcode | 29163990 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 26-36-24/25 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Fluoro-3-nitrobenzoic acid was used:as starting reagent in the preparation of novel benzimidazoles having antimycobacterial activityin preparation of series of novel acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibitors containing benzimidazole core structurein preparation of bis(heterocyclic) skeletal precursors for the Pictet-Spengler reactionin solid-phase synthesis of trisubstituted [1,3,5]triazino[1,2-a]benzimidazole-2,4(3H,10H)-diones