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2,5-Dimethyl-p-benzochinon
2,5-DIMETHYLBENZOQUINONE · 2,5-Dimethylcyclohexa-2,5-diene-1,4-dione · 2,5-dimethyl-4-benzoquinone · 2,5-DIMETHYL-1,4-BENZOQUINONE · Floron · PHLORONE · XYLOQUINONE · Metaphlorone
Identifikatoren & physikalische Daten
| CAS No. | 137-18-8 |
|---|---|
| Summenformel | C8H8O2 |
| Durchschnittliche Molmasse | 136,15 g/mol |
| Monoisotopische Masse | 136,0524295 g/mol |
| SMILES | CC1=CC(=O)C(C)=CC1=O |
| InChIKey | MYKLQMNSFPAPLZ-UHFFFAOYSA-N |
| PubChem CID | 8718 |
| ChEMBL | CHEMBL150457 |
| EC No. | 205-283-6 |
| DTXSID | DTXSID0059669 |
| Lokaler Name | 2,5-Dimethyl-p-benzochinon |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 228 |
| Stoffklassen | Other Classes -> Aromatic Ketones |
| SpringerMaterials Properties | Boiling point |
| LogP (Verteilungskoeffizient) | 1.24 |
| Dampfdruck | 0.02 [mmHg] |
| Physical Description | Yellow solid[Acros Organics MSDS] |
| Schmelzpunkt | 123-125 °C |
| Siedepunkt | 69-80℃ |
| Dichte | 1.1150 (rough estimate) |
| Brechungsindex | 1.5090 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | toluene: soluble0.5g/10 mL, clear to faintly turbid, yellow to brown |
| Aggregatzustand | Crystalline Powder |
| Farbe | Yellow to brown |
| BRN | 2041348 |
| InChI | 1S/C8H8O2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2H3 |
| InChIKey | MYKLQMNSFPAPLZ-UHFFFAOYSA-N |
| SMILES | CC1=CC(=O)C(C)=CC1=O |
| CAS Datenbank | 137-18-8 |
| EPA chemische Informationen | 2,5-Cyclohexadiene-1,4-dione, 2,5-dimethyl- (137-18-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | Causes somnolence and convulsions in oral, intraperitoneal, and subcutaneous lethal-dose studies of miceOral LD50 (mouse) = 290 mg/kg[RTECS] An irritant[Acros Organics MSDS] See Quinone. |
| Hazard Classes and Categories | Acute Tox. 3 (97.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 29146990 |
| RTECS-Nr. | DK4800000 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Gefahrenklasse | Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2,5-Dimethyl-1,4-benzoquinone may be used in a key step involved in the total synthesis of ()-cyathin A3.