HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-Naphthyloxyessigsure
NSC9847 · NSC 9847 · SBB004534 · EU-0033255 · CHEBI:44588 · AKOS BB/0036 · ARONIS000556 · MLS000531067
Identifikatoren & physikalische Daten
| CAS No. | 2976-75-2 |
|---|---|
| Summenformel | C12H10O3 |
| Durchschnittliche Molmasse | 202,21 g/mol |
| Monoisotopische Masse | 202,06299418 g/mol |
| SMILES | O=C(O)COc1cccc2ccccc12 |
| InChIKey | GHRYSOFWKRRLMI-UHFFFAOYSA-N |
| PubChem CID | 76313 |
| ChEMBL | CHEMBL1234781 |
| ChEBI | CHEBI:44588 |
| EC No. | 221-023-4 |
| DTXSID | DTXSID30183911 |
| Lokaler Name | 1-Naphthyloxyessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 227 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| LogP (Verteilungskoeffizient) | 2.6 |
| Schmelzpunkt | 193-198 °C |
| Siedepunkt | 300.32°C (rough estimate) |
| Dichte | 1.1868 (rough estimate) |
| Brechungsindex | 1.5430 (estimate) |
| Lagerbedingungen | Store at room temperature |
| Aggregatzustand | powder to crystal |
| Farbe | White to Almost white |
| BRN | 1912165 |
| InChI | 1S/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14) |
| InChIKey | GHRYSOFWKRRLMI-UHFFFAOYSA-N |
| SMILES | OC(=O)COc1cccc2ccccc12 |
| CAS Datenbank | 2976-75-2(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 7 reports by companies from 4 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) | WGK 3 |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Harmful/Irritant |
| Sicherheitshinweise (S) | 24/25-36-26 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 13 - Non Combustible Solids |
Anwendungen & Verwendung
Verwenden
1-Naphthoxyacetic Acid is a derivative of Naphthalene (N345600) and is synthesized from α-naphthol and chloroacetic acid via Williamson synthesis principle.