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1-Phenylpyrazol
1-PHENYL-1H-PYRAZOLE · N-Phenylpyrazole · AKOS B030594 · 1-PHENYLPYRAZOL · 1-Phenylpyrazole · Pyrazole, 1-phenyl- · 1-Phenylpyrazole>2-Phenyl-2H-pyrazole · 1-Phenylpyrazole,>97%
Identifikatoren & physikalische Daten
| CAS No. | 1126-00-7 |
|---|---|
| Summenformel | C9H8N2 |
| Durchschnittliche Molmasse | 144,17 g/mol |
| Monoisotopische Masse | 144,06874826 g/mol |
| SMILES | c1ccc(-n2cccn2)cc1 |
| InChIKey | WITMXBRCQWOZPX-UHFFFAOYSA-N |
| PubChem CID | 70769 |
| ChEMBL | CHEMBL316415 |
| ChEBI | CHEBI:38879 |
| EC No. | 214-415-1 |
| DTXSID | DTXSID30150108 |
| Lokaler Name | 1-Phenylpyrazol |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 119 |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | 2.2 |
| Schmelzpunkt | 11°C(lit.) |
| Siedepunkt | 141-142 °C/30 mmHg (lit.) |
| Dichte | 1.091 g/mL at 25 °C (lit.) |
| Brechungsindex | 1.594-1.598 |
| Flammpunkt | 109°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | clear liquid |
| pKa (Säurekonstante) | 0.16±0.10(Predicted) |
| Farbe | Colorless to Yellow |
| Löslichkeit | Soluble in water. |
| BRN | 2594 |
| InChI | 1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H |
| InChIKey | WITMXBRCQWOZPX-UHFFFAOYSA-N |
| SMILES | c1ccc(cc1)-n2cccn2 |
| CAS Datenbank | 1126-00-7(CAS DataBase Reference) |
| NIST chemische Informationen | 1H-Pyrazole, 1-phenyl-(1126-00-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 1-Phenylpyrazole: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 37/39-26 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
1-Phenylpyrazole has been used:in the preparation of 4,5-diphenylpyrazolo[1,5-a]quinoline, 1-(1,2,3,4-tetraphenylnaphthalen-5-yl)pyrazole and 1-(1,2,3,4,5,6,7,8-octaphenylanthracen-9-yl)pyrazoleas cyclometallated ligand in the preparation of new heteroleptic iridium(III) complexes