HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-(4-Nitrophenyl)piperazin
AKOS BBS-00003599 · Piperazine-Ph-NO2 · RARECHEM AH CK 0146 · TIMTEC-BB SBB003475 · LABOTEST-BB LT00076049 · 1-(P-NITROPHENYL)PIPERAZINE · 1-(4-NITROPHENYL)PIPERAZINE · 1-Nitro-4-piperazinobenzene
Identifikatoren & physikalische Daten
| CAS No. | 6269-89-2 |
|---|---|
| Summenformel | C10H13N3O2 |
| Durchschnittliche Molmasse | 207,23 g/mol |
| Monoisotopische Masse | 207,10077667 g/mol |
| SMILES | O=[N+]([O-])c1ccc(N2CCNCC2)cc1 |
| InChIKey | VWOJSRICSKDKAW-UHFFFAOYSA-N |
| PubChem CID | 80447 |
| ChEMBL | CHEMBL165012 |
| EC No. | 228-443-7 |
| DTXSID | DTXSID40978310 |
| Lokaler Name | 1-(4-Nitrophenyl)piperazin |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 61,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 215 |
| Schmelzpunkt | 131-133 °C (lit.) |
| Siedepunkt | 346.25°C (rough estimate) |
| Dichte | 1.1933 (rough estimate) |
| Brechungsindex | 1.4830 (estimate) |
| Lagerbedingungen | Storage temp. 2-8°C |
| Aggregatzustand | Crystalline Powder, Crystals and/or Chunks |
| pKa (Säurekonstante) | 8.68±0.10(Predicted) |
| Farbe | White to beige to gray |
| InChI | InChI=1S/C10H13N3O2/c14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12/h1-4,11H,5-8H2 |
| InChIKey | VWOJSRICSKDKAW-UHFFFAOYSA-N |
| SMILES | N1(C2=CC=C([N+]([O-])=O)C=C2)CCNCC1 |
| CAS Datenbank | 6269-89-2(CAS DataBase Reference) |
| NIST chemische Informationen | N-p-nitrophenylpiperazine(6269-89-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (98%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (98%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]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, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (98%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (98%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 2811 |
| Zollcode | 29335990 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-37/39-24/25-36 |
| Gefahrenklasse | 6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
1-(4-Nitrophenyl)piperazine is a useful synthetic intermediate in the synthesis of Itraconazole (I937500); an orally active antimycotic structurally related to Ketoconazole. Also antifungal.