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2,5-Dimethylbenzoesure
Isoxylic acid · P-XYLYLIC ACID · TIMTEC-BB SBB008434 · RARECHEM AL BO 0034 · 2,5-dimethylbenzoate · OTAVA-BB BB7019091163 · LABOTEST-BB LT01148277 · 2,5-dimethyl-benzoicaci
Identifikatoren & physikalische Daten
| CAS No. | 610-72-0 |
|---|---|
| Summenformel | C9H10O2 |
| Durchschnittliche Molmasse | 150,17 g/mol |
| Monoisotopische Masse | 150,06807956 g/mol |
| SMILES | Cc1ccc(C)c(C(=O)O)c1 |
| InChIKey | XZRHNAFEYMSXRG-UHFFFAOYSA-N |
| PubChem CID | 11892 |
| ChEBI | CHEBI:64825 |
| EC No. | 210-235-2 |
| DTXSID | DTXSID2060591 |
| Lokaler Name | 2,5-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 | 154 |
| SpringerMaterials Properties | Boiling point |
| Schmelzpunkt | 132-134 °C (lit.) |
| Siedepunkt | 268 °C (lit.) |
| Dichte | 1,069 g/cm3 |
| Brechungsindex | 1.5188 (estimate) |
| Flammpunkt | 268°C subl. |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Solubility - Very faint turbidity with Methanol.0.18g/L(25 ºC) |
| pKa (Säurekonstante) | pKa: 3.990(25°C) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to off-white |
| BRN | 971588 |
| InChI | 1S/C9H10O2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3,(H,10,11) |
| InChIKey | XZRHNAFEYMSXRG-UHFFFAOYSA-N |
| SMILES | Cc1ccc(C)c(c1)C(O)=O |
| CAS Datenbank | 610-72-0(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 2,5-dimethyl-(610-72-0) |
| EPA chemische Informationen | Benzoic acid, 2,5-dimethyl- (610-72-0) |
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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2,5-Dimethylbenzoic acid was used in the synthesis of new derivatives of [24]paracyclophane. It was used as starting reagent in the synthesis of methyl 2,5-dimethylbenzoate.