HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Benzoxazol
benzo[d]oxazole · 1,3-Benzoxazole · BENZOOXAZOLE · benzoxazoline · 1-Oxa-3-azaindene · BENZOXAZOLE · USAF ek-5017 · Benzothiazoie
Identifikatoren & physikalische Daten
| CAS No. | 273-53-0 |
|---|---|
| Summenformel | C7H5NO |
| Durchschnittliche Molmasse | 119,12 g/mol |
| Monoisotopische Masse | 119,03711378 g/mol |
| SMILES | c1ccc2ocnc2c1 |
| InChIKey | BCMCBBGGLRIHSE-UHFFFAOYSA-N |
| PubChem CID | 9228 |
| ChEMBL | CHEMBL451894 |
| ChEBI | CHEBI:38814 |
| EC No. | 205-988-9 |
| DTXSID | DTXSID8059768 |
| Lokaler Name | Benzoxazol |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 26 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 105 |
| Stoffklassen | Nitrogen Compounds -> Other Aromatics (Nitrogen) |
| SpringerMaterials Properties | Fusion temperature |
| LogP (Verteilungskoeffizient) | 1.59 |
| Dampfdruck | 0.24 [mmHg] |
| Physical Description | White solidmp = 28-31 deg C[Alfa Aesar MSDS] |
| Schmelzpunkt | 27-30 °C(lit.) |
| Siedepunkt | 182 °C(lit.) |
| Dichte | 1,175 g/cm3 |
| Brechungsindex | 1.5594 |
| Flammpunkt | 137 °F |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | 1.17±0.10(Predicted) |
| Aggregatzustand | Liquid |
| Farbe | Clear yellow to light brown-orange |
| Löslichkeit | Insoluble |
| BRN | 109467 |
| InChI | 1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H |
| InChIKey | BCMCBBGGLRIHSE-UHFFFAOYSA-N |
| SMILES | c1ccc2ocnc2c1 |
| LogP (Verteilungskoeffizient) | 1.590 |
| CAS Datenbank | 273-53-0(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoxazole(273-53-0) |
| EPA chemische Informationen | Benzoxazole (273-53-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH228 (10%): Flammable solid [Danger Flammable solids]P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 60 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | May cause irritationHarmful by ingestion[Alfa Aesar MSDS] See 2-Methylbenzoxazole. |
| Hazard Classes and Categories | Flam. Sol. 2 (10%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 1325 |
| Zollcode | 29349990 |
| RTECS-Nr. | DM4375000 |
| R-Sätze (R) | 22-36/37/38-11 |
| Toxizität | LD50 orl-mus: 750 mg/kg MDCHAG 4(1),336,64 |
| Gefahrensymbole | Xn,F,Xi |
| Sicherheitshinweise (S) | 26-36/37/39-37/39-36 |
| Gefahrenklasse | 4.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Benzoxazole derivatives serve as precursors for synthesizing heterocyclic compounds with anticorrosive and complexing properties, including N-substituted-3-methyl-1-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-amines from 2-hydrazinyl-5-methyl-1,3-benzoxazole and 3-aminocrotonitrile, as well as 2-[(4-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[phenylmethylidene]acetohydrazides from reactions with aromatic aldehydes[1].