HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Fluor-1-naphthoesure
NSC 10831 · AKOS MSC-0162 · BUTTPARK 11\09-59 · RARECHEM AL BO 0867 · Azvudine Impurity 16 · 4-FLUORO-1-NAPHTHOIC ACID · 4-Fluro-1-naphthoic acid- · 4-Fluoro-1-naphthoicacid98%
Identifikatoren & physikalische Daten
| CAS No. | 573-03-5 |
|---|---|
| Summenformel | C11H7FO2 |
| Durchschnittliche Molmasse | 190,17 g/mol |
| Monoisotopische Masse | 190,04300768 g/mol |
| SMILES | O=C(O)c1ccc(F)c2ccccc12 |
| InChIKey | DEWIOKQDRWFLFW-UHFFFAOYSA-N |
| PubChem CID | 68448 |
| EC No. | 209-346-9 |
| DTXSID | DTXSID70205909 |
| Lokaler Name | 4-Fluor-1-naphthoesure |
Chemische & physikalische Eigenschaften
| XLogP | 3,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 229 |
| Schmelzpunkt | 224-227 °C (lit.) |
| Siedepunkt | 370.8±15.0 °C(Predicted) |
| Dichte | 1.355±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Store at room temperature |
| pKa (Säurekonstante) | 3.81±0.10(Predicted) |
| Aggregatzustand | powder |
| BRN | 2257292 |
| InChI | 1S/C11H7FO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,(H,13,14) |
| InChIKey | DEWIOKQDRWFLFW-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccc(F)c2ccccc12 |
| CAS Datenbank | 573-03-5(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 45 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%) |
| 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
4-Fluoro-1-naphthoic acid is an inhibitor of Yersinia PTP YopH. It contains an extended aromatic system and its IC50 value was measured.