HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3,4-Dimethylbenzoesure
Xylylic acid · 3,4-dimethylbenzoate · 50G/200G/1KG · AKOS BBS-00007820 · Paraxy lylic acid · ASYM-O-XYLYLIC ACID · RARECHEM AL BO 0330 · unsyM-o-Xylylic acid
Identifikatoren & physikalische Daten
| CAS No. | 619-04-5 |
|---|---|
| Summenformel | C9H10O2 |
| Durchschnittliche Molmasse | 150,17 g/mol |
| Monoisotopische Masse | 150,06807956 g/mol |
| SMILES | Cc1ccc(C(=O)O)cc1C |
| InChIKey | OPVAJFQBSDUNQA-UHFFFAOYSA-N |
| PubChem CID | 12073 |
| ChEBI | CHEBI:64818 |
| EC No. | 210-576-7 |
| DTXSID | DTXSID5060693 |
| Lokaler Name | 3,4-Dimethylbenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 154 |
| SpringerMaterials Properties | Boiling point |
| LogP (Verteilungskoeffizient) | 2.95 |
| Löslichkeit | 0.129 mg/mL129.2mg/L(temperature not stated) |
| Schmelzpunkt | 165 °C163-165 °C (lit.) |
| Physical Description | Solid |
| Siedepunkt | 271.51°C (estimate) |
| Dichte | 1.0937 (estimate) |
| Brechungsindex | 1.5188 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 4.44±0.10(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to beige |
| BRN | 907267 |
| InChI | InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11) |
| InChIKey | OPVAJFQBSDUNQA-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(C)C(C)=C1 |
| CAS Datenbank | 619-04-5(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 3,4-dimethyl-(619-04-5) |
| EPA chemische Informationen | 3,4-Dimethylbenzoic acid (619-04-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 12.5% (1 of 8) of reports.WarningH302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (87.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163900 |
| RTECS-Nr. | DG8734020 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 22-24/25-37/39-26 |
| Lagerklasse | 13 - Non Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,4-Dimethylbenzoic acid (3,4-DMBA) can be used as a toxicological marker. In a study on the inhalation exposure of rats to pseudocumene (1,2,4-trimethylbenzene), 3,4-DMBA was identified as one of three dimethylbenzoic acid isomers produced by the metabolism of pseudocumene. Following hydrolysis, it was quantitatively measured in the lungs, liver, kidneys and urine, accounting for 51–62 per cent of the total DMBA isomers in urine [1]. Furthermore, it can also serve as an intermediate in organic synthesis.