HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Amino-4-fluorobenzoic acid
3-Amino-4-fL · Afatinib Impurity Y · Afatinib Impurity 93 · 3-Amino-4-Fluorobenzoic · 5-Carboxy-2-fluoroaniline · 3-AMINO-4-FLUOROBENZOIC ACID · Benzoicacid, 3-amino-4-fluoro- · 3-azanyl-4-fluoro-benzoic acid
Identifikatoren & physikalische Daten
| CAS No. | 2365-85-7 |
|---|---|
| Summenformel | C7H6FNO2 |
| Durchschnittliche Molmasse | 155,13 g/mol |
| Monoisotopische Masse | 155,03825665 g/mol |
| SMILES | Nc1cc(C(=O)O)ccc1F |
| InChIKey | WFSPEVFSRUTRCN-UHFFFAOYSA-N |
| PubChem CID | 75396 |
| EC No. | 219-122-2 |
| DTXSID | DTXSID50178329 |
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 |
| Schmelzpunkt | 184 °C |
| Siedepunkt | 335.5±27.0 °C(Predicted) |
| Dichte | 1.430±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | soluble in Methanol |
| pKa (Säurekonstante) | 4.30±0.10(Predicted) |
| Aggregatzustand | Powder |
| Farbe | Off-white |
| InChI | InChI=1S/C7H6FNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11) |
| InChIKey | WFSPEVFSRUTRCN-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(F)C(N)=C1 |
| CAS Datenbank | 2365-85-7(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 3 reports by companies from 3 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 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xi,Xn |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
3-Amino-4-fluorobenzoic acid serves as a precursor for the synthesis of 3-amino-4-fluorobenzyl alcohol via reduction with BH3·THF[6].