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α,α,α',α'-Tetramethyl-p-xylol-α,α'-diol
1,4-bis(2-hydroxy-2-propyl)benzene · Dicumyl alcohol · TIMTEC-BB SBB007806 · 1,4-Bis(2-propanol)benzene · 2,2'-(P-PHENYLENE)DI-2-PROPANOL · p-bis(2-hydroxyisopropyl)benzene · 1,4-bis(hydroxyisopropyl)benzene · 1,4-Di(2-hydroxy-2-propyl)benzene
Identifikatoren & physikalische Daten
| CAS No. | 2948-46-1 |
|---|---|
| Summenformel | C12H18O2 |
| Durchschnittliche Molmasse | 194,27 g/mol |
| Monoisotopische Masse | 194,13067982 g/mol |
| SMILES | CC(C)(O)c1ccc(C(C)(C)O)cc1 |
| InChIKey | LEARFTRDZQQTDN-UHFFFAOYSA-N |
| PubChem CID | 18062 |
| ChEMBL | CHEMBL3187761 |
| EC No. | 220-964-8 |
| DTXSID | DTXSID7029247 |
| Lokaler Name | α,α,α',α'-Tetramethyl-p-xylol-α,α'-diol |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 166 |
| Stoffklassen | Industrial compound |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| SpringerMaterials Properties | Boiling point |
| Physical Description | Solid[MSDSonline] |
| Schmelzpunkt | 144-146 °C (lit.) |
| Siedepunkt | 167-168 °C/12 mmHg (lit.) |
| Dichte | 1.0010 (rough estimate) |
| Brechungsindex | 1.5050 (estimate) |
| Flammpunkt | 167-168°C/12mm |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 14.25±0.29(Predicted) |
| Farbe | White to Light yellow |
| Löslichkeit | Slightly Soluble in water (2.1 g/L) (25°C). |
| InChI | InChI=1S/C12H18O2/c1-11(2,13)9-5-7-10(8-6-9)12(3,4)14/h5-8,13-14H,1-4H3 |
| InChIKey | LEARFTRDZQQTDN-UHFFFAOYSA-N |
| SMILES | C(O)(C)(C)C1C=CC(C(O)(C)C)=CC=1 |
| CAS Datenbank | 2948-46-1(CAS DataBase Reference) |
| EPA chemische Informationen | 1,4-Bis(2-hydroxy-2-propyl)benzene (2948-46-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.3% (1 of 44) of reports.WarningH315 (97.7%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | An irritant[MSDSonline] |
| Hazard Classes and Categories | Skin Irrit. 2 (97.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2906290090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37/39-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrstoffdaten | 2948-46-1(Hazardous Substances Data) |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
1,4-Bis(2-hydroxyisopropyl)benzene is used as a pharmaceutical intermediate.