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2-Acetoxybenzoylchlorid
ACETYLSALICYLOYL CHLORIDE · 2-(Chlorocarbonyl)phenyl acetate · SKL1282 · ASPIRIN CHLORIDE · AKOS BBS-00003925 · 2-(Chlorocarbonyl) · O-ACETYLSALICYLOYL C · o-Acetylsalicychloride
Identifikatoren & physikalische Daten
| CAS No. | 5538-51-2 |
|---|---|
| Summenformel | C9H7ClO3 |
| Durchschnittliche Molmasse | 198,6 g/mol |
| Monoisotopische Masse | 198,00837176 g/mol |
| SMILES | CC(=O)Oc1ccccc1C(=O)Cl |
| InChIKey | DSGKWFGEUBCEIE-UHFFFAOYSA-N |
| PubChem CID | 79668 |
| EC No. | 226-899-1 |
| DTXSID | DTXSID10203924 |
| Lokaler Name | 2-Acetoxybenzoylchlorid |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 215 |
| Schmelzpunkt | 45-49 °C (lit.) |
| Siedepunkt | 107-110 °C/0.1 mmHg (lit.) |
| Dichte | 1.3219 (rough estimate) |
| Brechungsindex | n20/D 1.536(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Refrigerator |
| Löslichkeit | Chloroform (Slightly), Ethyl Acetate (Slightly)Soluble in toluene. Reacts with water. |
| Aggregatzustand | powder to lump |
| Farbe | White to Orange to Green |
| BRN | 880372 |
| Stabilität | Moisture Sensitive |
| InChI | 1S/C9H7ClO3/c1-6(11)13-8-5-3-2-4-7(8)9(10)12/h2-5H,1H3 |
| InChIKey | DSGKWFGEUBCEIE-UHFFFAOYSA-N |
| SMILES | CC(=O)Oc1ccccc1C(Cl)=O |
| CAS Datenbank | 5538-51-2(CAS DataBase Reference) |
| NIST chemische Informationen | Acetylsalicyloyl chloride(5538-51-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoyl chloride, 2-(acetyloxy)-Acetylsalicyloyl chloride: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (97.8%) |
| F | 3-10-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3261 8/PG 2 |
| Zollcode | 29163900 |
| R-Sätze (R) | 22-34-37-29 |
| Gefahrensymbole | C,Xi |
| hazard_note | Irritant/Corrosive/Moisture Sensitive |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Gefahrenklasse | 8Eye Dam. 1Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
O-Acetylsalicyloyl chloride was used in the synthesis of enantiomerically pure bidentate heteroorganic ligands built on simple achiral skeletons and containing an aziridine moiety. It was used in the general synthesis of acetoxybenzamides. It was used in the chemical synthesis of 2,2,6,6-tetramethyl-1-piperidinyloxy(TEMPO)-aspirin conjugate via condensation reaction with 4-hydroxy-TEMPO. It was used as reagent in acylation of cyclobutenediones.