HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2,6-Dimethylbenzoesure
2,6-DiMethybenzoic acid · VIC-M-XYLYLIC ACID · RARECHEM AL BO 0401 · TIMTEC-BB SBB007881 · 2,6-dimethyl-benzoicaci · 2,6－dimetnylbenzoic acid · 2,6-DIMETHYLBENZOIC ACID · M-XYLENE-2-CARBOXYLIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 632-46-2 |
|---|---|
| Summenformel | C9H10O2 |
| Durchschnittliche Molmasse | 150,17 g/mol |
| Monoisotopische Masse | 150,06807956 g/mol |
| SMILES | Cc1cccc(C)c1C(=O)O |
| InChIKey | HCBHQDKBSKYGCK-UHFFFAOYSA-N |
| PubChem CID | 12439 |
| ChEBI | CHEBI:64827 |
| EC No. | 211-177-0 |
| DTXSID | DTXSID10212551 |
| Lokaler Name | 2,6-Dimethylbenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 144 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | 2.21 |
| Schmelzpunkt | 114-116 °C (lit.) |
| Siedepunkt | 160 °C / 17mmHg |
| Dichte | 1.0937 (estimate) |
| Brechungsindex | 1.5236 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | pKa: 3.362(25°C) |
| Farbe | White to pale cream |
| BRN | 1863791 |
| InChI | InChI=1S/C9H10O2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) |
| InChIKey | HCBHQDKBSKYGCK-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=C(C)C=CC=C1C |
| LogP (Verteilungskoeffizient) | 2.210 |
| CAS Datenbank | 632-46-2(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 2,6-dimethyl-(632-46-2) |
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 | Benzoic acid, 2,6-dimethyl-: 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 | 29163900 |
| RTECS-Nr. | DG8734010 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2,6-Dimethylbenzoic acid is a benzoic acid derivative used in the preparation of antiinflammatory and antirheumatic agents. And it is also a potential geothermal tracer.