HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Amino-4,5-difluorobenzoic acid
BUTTPARK 49\07-41 · 2-Amino-4,5-difluoro · 4,5-DIFLUOROANTHRANILIC ACID · 4,5-DifluoroanthranilicAcid>2-AMINO-4,5-DIFLUOROBENZOIC ACID · Benzoicacid, 2-aMino-4,5-difluoro- · 2-Amino-4,5-difluorobenzoic acid,4,5-Difluoroanthranilic · 2-Carboxy-4,5-difluoroaniline, 4,5-Difluoroanthranilic acid · 2-Amino-4,5-difluorobenzoic acid,4,5-Difluoroanthranilic acid
Identifikatoren & physikalische Daten
| CAS No. | 83506-93-8 |
|---|---|
| Summenformel | C7H5F2NO2 |
| Durchschnittliche Molmasse | 173,12 g/mol |
| Monoisotopische Masse | 173,02883484 g/mol |
| SMILES | Nc1cc(F)c(F)cc1C(=O)O |
| InChIKey | DGOZIZVTANAGCA-UHFFFAOYSA-N |
| PubChem CID | 735965 |
| EC No. | 627-164-1 |
| DTXSID | DTXSID60352890 |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,3 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 188 |
| Schmelzpunkt | 181-185 °C |
| Siedepunkt | 326.8±42.0 °C(Predicted) |
| Dichte | 1.536±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| pKa (Säurekonstante) | 4.54±0.10(Predicted) |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to straw |
| BRN | 2834162 |
| Hauptanwendungen | peptide synthesis |
| InChI | 1S/C7H5F2NO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,10H2,(H,11,12) |
| InChIKey | DGOZIZVTANAGCA-UHFFFAOYSA-N |
| SMILES | Nc1cc(F)c(F)cc1C(O)=O |
| CAS Datenbank | 83506-93-8(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 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 | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29224999 |
| R-Sätze (R) | 36/37/38-36-26 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-36/37/38 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Amino-4,5-difluorobenzoic acid is a benzoic acid derivative used as an intermediate in icotinib. icotinib is an effective and highly selective oral epidermal growth factor receptor tyrosine kinase inhibitor (EGFR-TKI) for the treatment of patients with advanced non-small-cell lung cancer (NSCLC) who have failed prior chemotherapy.