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4-Phenyl-1,2,4-triazolidin-3,5-dion
4-PHENYL-1,2,4-TRIAZOLIDINE-3,5-DIONE · 4-Phenylurazol · AURORA KA-3647 · 4-PHENYLURAZOLE · 4-phenyl urea yl · Urazole, 4-phenyl- · 4-Phenylurazole>4-PHENYLURAZOLE 99.0% · 4-Phenylurazole, 98+%
Identifikatoren & physikalische Daten
| CAS No. | 15988-11-1 |
|---|---|
| Summenformel | C8H7N3O2 |
| Durchschnittliche Molmasse | 177,16 g/mol |
| Monoisotopische Masse | 177,05382646 g/mol |
| SMILES | O=c1[nH][nH]c(=O)n1-c1ccccc1 |
| InChIKey | GOSUFRDROXZXLN-UHFFFAOYSA-N |
| PubChem CID | 85229 |
| ChEMBL | CHEMBL224287 |
| EC No. | 240-127-0 |
| DTXSID | DTXSID5065988 |
| Lokaler Name | 4-Phenyl-1,2,4-triazolidin-3,5-dion |
Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 61,4 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 220 |
| Löslichkeit | 17.2 [ug/mL] (The mean of the results at pH 7.4) |
| Schmelzpunkt | 207-209 °C (lit.) |
| Siedepunkt | 309.07°C (rough estimate) |
| Dichte | 1.3393 (rough estimate) |
| Brechungsindex | 1.6500 (estimate) |
| Lagerbedingungen | Inert atmosphere,2-8°C |
| pKa (Säurekonstante) | 5.43±0.30(Predicted) |
| Aggregatzustand | powder to crystal |
| Farbe | White to Almost white |
| BRN | 163361 |
| InChI | InChI=1S/C8H7N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13) |
| InChIKey | GOSUFRDROXZXLN-UHFFFAOYSA-N |
| SMILES | N1C(=O)N(C2=CC=CC=C2)C(=O)N1 |
| CAS Datenbank | 15988-11-1(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Phenylurazole(15988-11-1) |
| EPA chemische Informationen | 1,2,4-Triazolidine-3,5-dione, 4-phenyl- (15988-11-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, 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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | 1,2,4-Triazolidine-3,5-dione, 4-phenyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29339990 |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
4-phenylurazole is a kind of laboratory chemicals used for the manufacturing of some substances. It can be used as the precursor to the Diels-Alder trapping agent, 4-phenyl-1, 2, 4-triazoline-3, 5-Dione. Its derivative, azo dyes, has wide applications in dyes industry. In the presence of phosgene, terephthaloyl chloride and epichlorohydrin, it can be polymerized to yield insoluble polymer.
Verwenden
Precursor to the Diels-Alder trapping agent, 4-phenyl-1,2,4-triazoline-3,5-dione.1,2,3