HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Acetylbenzoesure
NSC 407680 · AKOS B028763 · AURORA KA-7300 · 2-Acetylbenzoic · 2-acetylbenzoate · AKOS BBS-00000782 · RARECHEM AL BO 0871 · 2-ACETYLBENZOIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 577-56-0 |
|---|---|
| Summenformel | C9H8O3 |
| Durchschnittliche Molmasse | 164,16 g/mol |
| Monoisotopische Masse | 164,04734412 g/mol |
| SMILES | CC(=O)c1ccccc1C(=O)O |
| InChIKey | QDAWXRKTSATEOP-UHFFFAOYSA-N |
| PubChem CID | 68474 |
| ChEMBL | CHEMBL3629240 |
| EC No. | 209-413-2 |
| DTXSID | DTXSID00206404 |
| Lokaler Name | 2-Acetylbenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 198 |
| SpringerMaterials Properties | Crystal structure |
| LogP (Verteilungskoeffizient) | 0.81 |
| Schmelzpunkt | 115-117 °C (lit.) |
| Siedepunkt | 251.61°C (rough estimate) |
| Dichte | 1.2132 (rough estimate) |
| Brechungsindex | 1.5380 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Dichloromethane, Ethyl Acetate, Methanol (Slightly)Soluble in Dichloromethane and Ethyl Acetate. Slightly soluble in water. |
| pKa (Säurekonstante) | pK1: 4.13 (25°C) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Light yellow to light orange |
| BRN | 1210557 |
| InChI | InChI=1S/C9H8O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3,(H,11,12) |
| InChIKey | QDAWXRKTSATEOP-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=CC=C1C(C)=O |
| CAS Datenbank | 577-56-0(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Acetylbenzoic acid(577-56-0) |
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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Benzoic acid, 2-acetyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29183000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 37/39-26-36-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Acetylbenzoic acid is used as a component of hair dyes. It is used as an intermediate for pharmaceutical, cosmetics, agrochemical and food industries.