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Hexamethylbenzol
1,2,3,4,5,6-Hexamethylbenzene · hexamethyl-benzen · benzene,hexamethyl- · MELLITENE · Mellithene · HexaMethylbenz · Hexamethylbenzol · Hexamethylbenzene
Identifikatoren & physikalische Daten
| CAS No. | 87-85-4 |
|---|---|
| Summenformel | C12H18 |
| Durchschnittliche Molmasse | 162,27 g/mol |
| Monoisotopische Masse | 162,14085057 g/mol |
| SMILES | Cc1c(C)c(C)c(C)c(C)c1C |
| InChIKey | YUWFEBAXEOLKSG-UHFFFAOYSA-N |
| PubChem CID | 6908 |
| ChEMBL | CHEMBL16347 |
| ChEBI | CHEBI:39001 |
| EC No. | 201-777-0 |
| DTXSID | DTXSID3058957 |
| Lokaler Name | Hexamethylbenzol |
Chemische & physikalische Eigenschaften
| XLogP | 4,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 91,6 |
| Stoffklassen | Other Classes -> Aromatic HydrocarbonsIndustrial compound |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | 4.61 |
| Dampfdruck | 0.00086 [mmHg] |
| Physical Description | Colorless solid[Hawley] White crystalline powder with a yellow tint[MSDSonline] |
| Schmelzpunkt | 164-166 °C (lit.) |
| Siedepunkt | 264 °C (lit.) |
| Dichte | 1,063 g/cm3 |
| Brechungsindex | 1.4842 |
| Flammpunkt | 265°C |
| Lagerbedingungen | Store at room temperature |
| Aggregatzustand | Crystalline Powder or Crystals, Needles |
| Farbe | White to light yellow |
| Löslichkeit | Insoluble in water |
| Spezifische Wärmekapazität | Cp(crystal): 1.51 J/(g·K), at 25℃ |
| BRN | 1905834 |
| Henry-Konstante | 8.6×10-3 mol/(m3Pa) at 25℃, Hilal et al. (2008) |
| InChI | InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3 |
| InChIKey | YUWFEBAXEOLKSG-UHFFFAOYSA-N |
| SMILES | C1(C)=C(C)C(C)=C(C)C(C)=C1C |
| CAS Datenbank | 87-85-4(CAS DataBase Reference) |
| EPA chemische Informationen | Hexamethylbenzene (87-85-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH312 (75%): Harmful in contact with skin [Warning Acute toxicity, dermal]P261, P271, P273, P280, P302+P352, P304+P340, P317, P321, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Benzene, hexamethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | An irritantOral LD90 (rat) = 5 ml/kg[MSDSonline] |
| Hazard Classes and Categories | Acute Tox. 4 (75%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29029090 |
| RTECS-Nr. | DA3200000 |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Hexamethylbenzene is used as pharmaceutical intermediates, in organic synthesis of compounds, as a solvent for He-NMR spectroscopy. Used as a ligand in organometallic chemistry. Reaction with dimethyldioxirane, gives the major product, an unusual oxepane triepoxide.