HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1,3-Bis(4-nitrophenyl)harnstoff
BNPH DNC · Nicarbazin Impurity 1 · 4',4''-DINITROCARBANILIDE · N,N'-Di(4-nitrophenyl)urea · 1,3-Bis(4-nitrophenyl)urea · N,N'-Bis(p-nitrophenyl)urea · N,N'-BIS(4-NITROPHENYL)UREA · Nicarbazin Related Compound
Identifikatoren & physikalische Daten
| CAS No. | 587-90-6 |
|---|---|
| Summenformel | C13H10N4O5 |
| Durchschnittliche Molmasse | 302,24 g/mol |
| Monoisotopische Masse | 302,06511942 g/mol |
| SMILES | O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1 |
| InChIKey | JEZZOKXIXNSKQD-UHFFFAOYSA-N |
| PubChem CID | 9509 |
| ChEMBL | CHEMBL1079395 |
| EC No. | 209-607-7 |
| DTXSID | DTXSID0043761 |
| Lokaler Name | 1,3-Bis(4-nitrophenyl)harnstoff |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 133 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 22 |
| Formalladung | 0 |
| Komplexität | 379 |
| Collision Cross Section | 248.4 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID6034762] |
| Schmelzpunkt | >300 °C(lit.) |
| Siedepunkt | 443.29°C (rough estimate) |
| Dichte | 1.3627 (rough estimate) |
| Brechungsindex | 1.6120 (estimate) |
| Lagerbedingungen | Sealed in dry,2-8°C |
| Löslichkeit | DMF (Slightly), DMSO (Slightly, Heated) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 12.44±0.70(Predicted) |
| Farbe | Yellow |
| Merck | 14,3278 |
| BRN | 2225762 |
| InChI | 1S/C13H10N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H2,14,15,18) |
| InChIKey | JEZZOKXIXNSKQD-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1ccc(NC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1 |
| CAS Datenbank | 587-90-6(CAS DataBase Reference) |
| EPA chemische Informationen | Urea, N,N'-bis(4-nitrophenyl)- (587-90-6) |
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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Regulation (EC) No 1831/2003 (amended) |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2921490090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
The active component of the antifertility agent nicarbazin, in chicken, duck, and goose plasma.