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2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-carbaldehyd
Antipyraldehyde · 2,3-DiMethyl-4-forMyl-1-phenyl-5-pyrazolone · NSC 60408 · Febranine · Antipyrinaldehyd · TIMTEC-BB SBB000559 · Antipyrine, 4-formyl- · LABOTEST-BB LT00080392
Identifikatoren & physikalische Daten
| CAS No. | 950-81-2 |
|---|---|
| Summenformel | C12H12N2O2 |
| Durchschnittliche Molmasse | 216,24 g/mol |
| Monoisotopische Masse | 216,08987762 g/mol |
| SMILES | Cc1c(C=O)c(=O)n(-c2ccccc2)n1C |
| InChIKey | QFYZFYDOEJZMDX-UHFFFAOYSA-N |
| PubChem CID | 70371 |
| ChEMBL | CHEMBL1705468 |
| ChEBI | CHEBI:177038 |
| EC No. | 213-452-0 |
| DTXSID | DTXSID10241720 |
| Lokaler Name | 2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-carbaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 343 |
| Schmelzpunkt | 162-165 °C (lit.) |
| Siedepunkt | 334.8±52.0 °C(Predicted) |
| Dichte | 1.292±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| pKa (Säurekonstante) | -1.39±0.60(Predicted) |
| Aggregatzustand | crystalline powder |
| Farbe | Off white |
| Kosmetik-Inhaltsstoffe Funktionen | HAIR DYEING |
| InChI | 1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 |
| InChIKey | QFYZFYDOEJZMDX-UHFFFAOYSA-N |
| SMILES | [H]C(=O)C1=C(C)N(C)N(c2ccccc2)C1=O |
| CAS Datenbank | 950-81-2(CAS DataBase Reference) |
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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2933199090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-36/37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
4-Antipyrinecarboxaldehyde was used in the synthesis of a new crown ether-antipyrine schiffs base.