HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Benzoic acid, 4-(acetyloxy)-
P-ACETOXYBENZOIC ACID · LR-67 · AI3-20213 · 4-acetyloxybenzoate · RARECHEM AL BE 0082 · 4-Acetoxybenzoic aci · 4-ACETOXYBENZOIC ACID · 4-Acetate-benzoic acid
Identifikatoren & physikalische Daten
| CAS No. | 2345-34-8 |
|---|---|
| Summenformel | C9H8O4 |
| Durchschnittliche Molmasse | 180,16 g/mol |
| Monoisotopische Masse | 180,04225874 g/mol |
| SMILES | CC(=O)Oc1ccc(C(=O)O)cc1 |
| InChIKey | GDBUZIKSJGRBJP-UHFFFAOYSA-N |
| PubChem CID | 16865 |
| ChEMBL | CHEMBL131987 |
| ChEBI | CHEBI:86560 |
| EC No. | 219-066-9 |
| DTXSID | DTXSID1062334 |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 204 |
| SpringerMaterials Properties | Chemical shift |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 190-194 °C (lit.) |
| Siedepunkt | 272.96°C (rough estimate) |
| Dichte | 1.2933 (rough estimate) |
| Brechungsindex | 1.4500 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | almost transparency in Methanol |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | pK1: 4.38 (25°C) |
| Farbe | White to Almost white |
| BRN | 1871997 |
| InChI | 1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12) |
| InChIKey | GDBUZIKSJGRBJP-UHFFFAOYSA-N |
| SMILES | CC(=O)Oc1ccc(cc1)C(O)=O |
| CAS Datenbank | 2345-34-8(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 4-(acetyloxy)-(2345-34-8) |
| EPA chemische Informationen | Benzoic acid, 4-(acetyloxy)- (2345-34-8) |
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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 4-(acetyloxy)- |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29189900 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Acetoxybenzoic acid has been used in the preparation of poly(4-hydroxybenzoate).