HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Acetylbenzoesaeure
IBUPROFEN IMP U · RARECHEM AL BO 0065 · 4-Acetylbenzoci acid · 4-ACETYLBENZOIC ACID · 4-Acetylbenzoesaeure · 4-acetylbenzonic acid · p-Carboxyacetophenone · 4-CARBOXYACETOPHENONE
Identifikatoren & physikalische Daten
| CAS No. | 586-89-0 |
|---|---|
| Summenformel | C9H8O3 |
| Durchschnittliche Molmasse | 164,16 g/mol |
| Monoisotopische Masse | 164,04734412 g/mol |
| SMILES | CC(=O)c1ccc(C(=O)O)cc1 |
| InChIKey | QBHDSQZASIBAAI-UHFFFAOYSA-N |
| PubChem CID | 11470 |
| ChEMBL | CHEMBL130010 |
| EC No. | 209-588-5 |
| DTXSID | DTXSID30207323 |
| Lokaler Name | 4-Acetylbenzoesaeure |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 190 |
| Schmelzpunkt | 208-210 °C(lit.) |
| Siedepunkt | 251.61°C (rough estimate) |
| Dichte | 1.2132 (rough estimate) |
| Brechungsindex | 1.5380 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly)soluble |
| pKa (Säurekonstante) | pK1: 3.70 (25°C) |
| Aggregatzustand | Crystals or Crystalline Powder |
| Farbe | White |
| BRN | 2207355 |
| InChI | InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12) |
| InChIKey | QBHDSQZASIBAAI-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(C(C)=O)C=C1 |
| CAS Datenbank | 586-89-0(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Acetylbenzoic acid(586-89-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 85.7% (48 of 56) of all reports.WarningH315 (12.5%): 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 56 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (12.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29183000 |
| R-Sätze (R) | 36/37/38-37/38-36 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 37/39-26-36-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Acetylbenzoic acid was used in the preparation of an ester-derivative of paclitaxel.