HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Acetylsalicylsure
5-ACETYL-2-HYDROXYBENZOIC ACID · Aspirin Impurity 12 · Brivudine Impurity 34 · 5-ACETYLSALICYLIC ACID · 5-Acetylsalicylic Acid >5-acetyl-2-hydroxybenzoate · 5-Acetylsalicylic acid, 98+% · 2-Hydroxy-5-acetylbenzoic acid · Acetylsalicylic Acid Impurity 22
Identifikatoren & physikalische Daten
| CAS No. | 13110-96-8 |
|---|---|
| Summenformel | C9H8O4 |
| Durchschnittliche Molmasse | 180,16 g/mol |
| Monoisotopische Masse | 180,04225874 g/mol |
| SMILES | CC(=O)c1ccc(O)c(C(=O)O)c1 |
| InChIKey | NZRDKNBIPVLNHA-UHFFFAOYSA-N |
| PubChem CID | 83151 |
| ChEMBL | CHEMBL3765165 |
| ChEBI | CHEBI:182973 |
| EC No. | 236-037-6 |
| DTXSID | DTXSID20156896 |
| Lokaler Name | 5-Acetylsalicylsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,6 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 224 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 214-216°C |
| Siedepunkt | 413.0±35.0 °C(Predicted) |
| Dichte | 1.365±0.06 g/cm3(Predicted) |
| Flammpunkt | 250°C |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Soluble in DMSO |
| Aggregatzustand | powder to crystalline |
| pKa (Säurekonstante) | 2.62±0.10(Predicted) |
| Farbe | White to Light yellow |
| BRN | 2096968 |
| InChI | InChI=1S/C9H8O4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-4,11H,1H3,(H,12,13) |
| InChIKey | NZRDKNBIPVLNHA-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(C(C)=O)=CC=C1O |
| CAS Datenbank | 13110-96-8(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 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Zollcode | 2918.29.7500 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 22 |
Herstellung & Synthese
synthetische
Obtained by Fries rearrangement of 2-(acetyloxy)-benzoic acid (Aspirin) (1 mol) in the presence of aluminium chloride (3.3 mol), in nitrobenzene at r.t. for 1 h (36%) ; without solvent at 120–125° for 1 h (19%).