3,5-Bis(hydroxymethyl)-p-kresol
(2-Hydroxy-5-Methyl-1,3-phenylene)diMethanol · 2,6-Dimethylol-4-methylphenol · 2,6-BIS(HYDROXYMETHYL)-4-CRESOL · 2-HYDROXY-5-METHYL-1,3-BENZENEDIMETHANOL · 3,5-bis(hydroxymethyl)-p-cresol · 2,6-BIS(HYDROXYMETHYL)-4-METHYLPHENOL · 1,3-Benzenedimethanol, 2-hydroxy-5-methyl- · AKOS BC-1882
Identifikatoren & physikalische Daten
| CAS No. | 91-04-3 |
|---|---|
| Summenformel | C9H12O3 |
| Durchschnittliche Molmasse | 168,19 g/mol |
| Monoisotopische Masse | 168,07864424 g/mol |
| SMILES | Cc1cc(CO)c(O)c(CO)c1 |
| InChIKey | KUMMBDBTERQYCG-UHFFFAOYSA-N |
| PubChem CID | 7039 |
| EC No. | 202-036-4 |
| DTXSID | DTXSID2059017 |
| Lokaler Name | 3,5-Bis(hydroxymethyl)-p-kresol |
Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 60,7 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 124 |
| SpringerMaterials Properties | Chemical shift |
| Schmelzpunkt | 128-130 °C(lit.) |
| Siedepunkt | 237.12°C (rough estimate) |
| Dichte | 1.0812 (rough estimate) |
| Dampfdichte | 5.8 (vs air) |
| Brechungsindex | 1.4371 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | very faint turbidity in THF |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 10.20±0.23(Predicted) |
| Farbe | White to Yellow to Orange |
| BRN | 1240237 |
| InChI | InChI=1S/C9H12O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,10-12H,4-5H2,1H3 |
| InChIKey | KUMMBDBTERQYCG-UHFFFAOYSA-N |
| SMILES | C1(CO)=CC(C)=CC(CO)=C1O |
| CAS Datenbank | 91-04-3(CAS DataBase Reference) |
| NIST chemische Informationen | A1,a3-mesityllenediol, 2-hydroxy-(91-04-3) |
| EPA chemische Informationen | 1,3-Benzenedimethanol, 2-hydroxy-5-methyl- (91-04-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.1% (1 of 47) of reports.WarningH315 (97.9%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1,3-Benzenedimethanol, 2-hydroxy-5-methyl- |
| Hazard Classes and Categories | Skin Irrit. 2 (97.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29072990 |
| RTECS-Nr. | CZ6440000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2,6-Bis(hydroxymethyl)-p-cresol was used as a bridging ligand in binuclear oxovanadium(V) compound, which on exposure to white light and aerial oxygen forms an oligomeric compound.
Herstellung & Synthese
synthetische
The synthesis method for 2,6-Bis(hydroxymethyl)-p-cresol is as follows:Aqueous formaldehyde (21.5 g, 37%) is added to a solution of p-cresol (10.8 g, 0.1 mol) and NaOH (5.0 g) in HO (20 mL).The mixture is stirred at room temperature for 24 hours.The mixture is filtered and washed with saturated aqueous NaCl (100 mL).The resulting salt is dissolved in water (400 mL) and neutralized with acetic acid.Pale pink crystals are obtained and filtered.The crystals are washed with H2O and dissolved in hot ethyl acetate (40 mL).The solution is dried over Na2SO4 and filtered while still hot.The solution is concentrated to 27 mL and recrystallized overnight.The product crystals are filtered and washed with cold ethyl acetate.The crystals are air dried.