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2-Methyl-5-phenylbenzoxazol
2-METHYL-5-PHENYL-1,3-BENZOXAZOLE · AKOS BBS-00006341 · 2-Methyl-5-phenylbenzoazole · 2-Methyl-5-phenybenzoxazole · 2-METHYL-5-PHENYLBENZOXAZOLE · 2-methyl-5-phenyl-benzoxazol · 5-Phenyl-2-methylbenzoxazole · Benzoxazole, 2-methyl-5-phenyl-
Identifikatoren & physikalische Daten
| CAS No. | 61931-68-8 |
|---|---|
| Summenformel | C14H11NO |
| Durchschnittliche Molmasse | 209,24 g/mol |
| Monoisotopische Masse | 209,08406397 g/mol |
| SMILES | Cc1nc2cc(-c3ccccc3)ccc2o1 |
| InChIKey | CHZDPBVCBBQQRP-UHFFFAOYSA-N |
| PubChem CID | 112786 |
| ChEMBL | CHEMBL1612963 |
| EC No. | 263-330-6 |
| DTXSID | DTXSID6069531 |
| Lokaler Name | 2-Methyl-5-phenylbenzoxazol |
Chemische & physikalische Eigenschaften
| XLogP | 3,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 26 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 237 |
| Schmelzpunkt | 60-64 °C(lit.) |
| Siedepunkt | 158 °C / 2mmHg |
| Dichte | 1.0966 (rough estimate) |
| Brechungsindex | 1.5780 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 1.49±0.10(Predicted) |
| Farbe | White to Light yellow to Light orange |
| BRN | 159076 |
| InChI | 1S/C14H11NO/c1-10-15-13-9-12(7-8-14(13)16-10)11-5-3-2-4-6-11/h2-9H,1H3 |
| InChIKey | CHZDPBVCBBQQRP-UHFFFAOYSA-N |
| SMILES | Cc1nc2cc(ccc2o1)-c3ccccc3 |
| LogP (Verteilungskoeffizient) | 3.544 (est) |
| CAS Datenbank | 61931-68-8(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoxazole, 2-methyl-5-phenyl- (61931-68-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (97.7%): 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoxazole, 2-methyl-5-phenyl- |
| Hazard Classes and Categories | Acute Tox. 3 (97.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2811 |
| Zollcode | 29349990 |
| RTECS-Nr. | DM4865170 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | 6.1(b)Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
2-Methyl-5-phenylbenzoxazole was used in the preparation of 2-methyl-3-ethyl-5-phenyl-1H-benzoxazolium iodide (QM1).