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2-Benzylphenol
2-BENZYLPHENOL · Phenol, 2-(phenylmethyl)- · Delegol T · O-BENZYLPHENOL · A-PHENYL-O-CRESOL · α-Phenyl-o-cresol · 2-Benzylphenol>2-Benzylphenol,99% · ALPHA-PHENYLCRESOL
Identifikatoren & physikalische Daten
| CAS No. | 1322-51-6 |
|---|---|
| Summenformel | C13H12O |
| Durchschnittliche Molmasse | 184,23 g/mol |
| Monoisotopische Masse | 184,088815 g/mol |
| SMILES | Oc1ccccc1Cc1ccccc1 |
| InChIKey | CDMGNVWZXRKJNS-UHFFFAOYSA-N |
| PubChem CID | 24216 |
| ChEMBL | CHEMBL122649 |
| EC No. | 215-339-1 |
| DTXSID | DTXSID0067428 |
Chemische & physikalische Eigenschaften
| XLogP | 3,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 161 |
| Physical Description | Liquid or crystalsmp = 20.2-20.9 deg C[Merck Index] Light brown crystalline solidmp = 50-54 deg C[Alfa Aesar MSDS] |
| Schmelzpunkt | 49-51 °C (lit.) 49-51 °C |
| Siedepunkt | 312 °C (lit.) |
| Dichte | 1.0120 (rough estimate) |
| Brechungsindex | nD20 1.59945 |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | practically insoluble |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 10.39±0.30(Predicted) |
| Farbe | White to Brown |
| Merck | 14,1142 |
| BRN | 2045725 |
| InChI | 1S/C13H12O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9,14H,10H2 |
| InChIKey | CDMGNVWZXRKJNS-UHFFFAOYSA-N |
| SMILES | Oc1ccccc1Cc2ccccc2 |
| CAS Datenbank | 28994-41-4(CAS DataBase Reference) |
| NIST chemische Informationen | Phenol, 2-(phenylmethyl)-(28994-41-4) |
| EPA chemische Informationen | Phenol, 2-(phenylmethyl)- (28994-41-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.2% (1 of 46) of reports.WarningH315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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.Reported as not meeting GHS hazard criteria per 1 of 46 reports by companies.There are 5 notifications provided by 45 of 46 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 19-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19809Phenol, 2-(phenylmethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Gefahrenübersicht | A skin and strong eye irritant[Alfa Aesar MSDS] See Diphenylmethane. See Phenol. |
| Hazard Classes and Categories | Skin Irrit. 2 (97.8%)Eye Irrit. 2 (97.8%)STOT SE 3 (95.7%)Not Classified |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29071990 |
Anwendungen & Verwendung
Verwenden
2-Benzylphenol was used as starting reagent in the synthesis of 2-benzylacetate. It was also used in the the synthesis of 6- and 8-benzyl derivatives of 2-(dialkylamino)chromones.