HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 9971Erstellt: 26. Oktober 2026
4-Amino-3-fluorbenzoesure
NSC 25758 · BUTTPARK 44\09-60 · 4-AMINO-3-FLUOROBENZ · 4-Amino-3-Fluorobenzoic · 3-fluoro-4-aminobenzoate · 4-Carboxy-2-fluoroaniline · 4-amino-3-fluoro-benzoicaci · 3-FLUORO-4-AMINOBENZOIC ACID
https://huagongshe.com/de/chemical/9971
Identifikatoren & physikalische Daten
| CAS No. | 455-87-8 |
|---|
| Summenformel | C7H6FNO2 |
|---|
| Durchschnittliche Molmasse | 155,13 g/mol |
|---|
| Monoisotopische Masse | 155,03825665 g/mol |
|---|
| SMILES | Nc1ccc(C(=O)O)cc1F |
|---|
| InChIKey | JSKXHTHMCCDEGD-UHFFFAOYSA-N |
|---|
| PubChem CID | 9971 |
|---|
| ChEMBL | CHEMBL3278369 |
|---|
| EC No. | 207-250-1 |
|---|
| DTXSID | DTXSID70196540 |
|---|
| Lokaler Name | 4-Amino-3-fluorbenzoesure |
|---|
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|
| Polarare Oberfläche (TPSA) | 63,3 |
|---|
| H-Brücken-Donoren | 2 |
|---|
| H-Brücken-Akzeptoren | 4 |
|---|
| Frei drehbare Bindungen | 1 |
|---|
| Schwere Atome | 11 |
|---|
| Formalladung | 0 |
|---|
| Komplexität | 163 |
|---|
| LogP (Verteilungskoeffizient) | 1.41 |
|---|
| Schmelzpunkt | 215-218°C |
|---|
| Siedepunkt | 320.8±27.0 °C(Predicted) |
|---|
| Dichte | 1.430±0.06 g/cm3(Predicted) |
|---|
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
|---|
| Löslichkeit | Hot Water |
|---|
| Aggregatzustand | Fine Needles |
|---|
| pKa (Säurekonstante) | 4.52±0.10(Predicted) |
|---|
| Farbe | White to Light yellow to Light orange |
|---|
| InChIKey | JSKXHTHMCCDEGD-UHFFFAOYSA-N |
|---|
| CAS Datenbank | 455-87-8(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 | 2922498590 |
|---|
| RTECS-Nr. | DG2525000 |
|---|
| Gefahrensymbole | Xi |
|---|
| Gefahrenklasse | IRRITANT |
|---|
Anwendungen & Verwendung
Verwenden
4-Amino-3-fluorobenzoic acid serves as a synthetic precursor for the preparation of 3-fluoro-4-acetamidobenzoic acid via acetylation with acetic anhydride, and reacts with 2-ethylbutyryl chloride to yield 4-(2-ethyl-butyramido)-3-fluorobenzoic acid. Its reaction with 1-piperidinecarbonyl chloride produces either piperidino aryl anhydride or N-aroyl-piperidine, depending on the workup conditions. In the synthesis of benzothiazole derivatives, it condenses with 2-aminothiophenol in polyphosphoric acid to generate 2-(4-amino-3-fluorophenyl)benzothiazole. Additionally, it functions as a monotopic linker in the construction of the metal-organic framework B-MV-PCN-521-R[4-8].
