HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methyl-5-acetylsalicylat
METHYL 5-ACETYL-2-HYDROXYBENZOATE · METHYL 2-HYDROXY-5-ACETYLBENZOATE · NSC 67867 · 5-acetylsalicylate · Salbutamol Impurity 48 · Methyl 5-acetylsalicylate · METHYL 5-ACETHYLSALICYLATE · 5-ACETYL 2-METHYLSALICYLATE
Identifikatoren & physikalische Daten
| CAS No. | 16475-90-4 |
|---|---|
| Summenformel | C10H10O4 |
| Durchschnittliche Molmasse | 194,18 g/mol |
| Monoisotopische Masse | 194,0579088 g/mol |
| SMILES | COC(=O)c1cc(C(C)=O)ccc1O |
| InChIKey | XLSMGNNWSRNTIQ-UHFFFAOYSA-N |
| PubChem CID | 85444 |
| EC No. | 240-532-2 |
| DTXSID | DTXSID80167807 |
| Lokaler Name | Methyl-5-acetylsalicylat |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 236 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 62-64 °C (lit.) |
| Siedepunkt | 167 °C / 15mmHg |
| Dichte | 1.0583 (rough estimate) |
| Brechungsindex | 1.5168 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in methanol. |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 7.96±0.18(Predicted) |
| Farbe | Off-WHite |
| BRN | 2643824 |
| InChI | InChI=1S/C10H10O4/c1-6(11)7-3-4-9(12)8(5-7)10(13)14-2/h3-5,12H,1-2H3 |
| InChIKey | XLSMGNNWSRNTIQ-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C1=CC(C(C)=O)=CC=C1O |
| CAS Datenbank | 16475-90-4(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 | 29189900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Methyl 5-acetylsalicylate is used in food flavorings and preservatives. It is useful in the relief of headache and muscle and joint aches It is also effective in reducing fever, inflammation, and swelling and thus has been used for treatment of rheumatoid arthritis, rheumatic fever, and mild infection.
Herstellung & Synthese
synthetische
Obtained by heating a solution of 5-acetyl-2-hydroxybenzoic acid and sulfuric acid in methanol for 24 h (82%).