1-(4-Nitrophenyl)piperazin

1-(4-Nitrophenyl)piperazine

HCID 80447CAS 6269-89-2

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc(N2CCNCC2)cc1
InChIKey: VWOJSRICSKDKAW-UHFFFAOYSA-N
Summenformel: C10H13N3O2
Durchschnittliche Molmasse: 207,23 g/mol
Monoisotopische Masse: 207,10077667

Namen und Bezeichner

Bevorzugter Name: 1-(4-Nitrophenyl)piperazine
IUPAC: 1-(4-nitrophenyl)piperazine
Lokaler Name: 1-(4-Nitrophenyl)piperazin
Englischer Name: 1-(4-Nitrophenyl)piperazine
Summenformel: C10H13N3O2
Molmasse: 207.23

Namen und Synonyme

1-(4-Nitrophenyl)piperazine6269-89-2NSC-33874SE8XST987KDTXSID40978310RefChem:74539DTXCID401405631228-443-7Piperazine, 1-(4-nitrophenyl)-1-(4-Nitro-phenyl)-piperazineMFCD000059611-(4-Nitrophenyl)-piperazine

Weitere Namen anzeigen

AKOS BBS-00003599Piperazine-Ph-NO2RARECHEM AH CK 0146TIMTEC-BB SBB003475LABOTEST-BB LT000760491-(P-NITROPHENYL)PIPERAZINE1-Nitro-4-piperazinobenzeneN-(4-NITROPHENYL)PIPERAZINEN-(P-NITROPHENYL) PIPERAZINE

CHEMBL165012(4-nitrophenyl)piperazineNSC33874EINECS 228-443-74-Nitrophenylpiperazinestarbld00137464-nitro phenylpiperazine4-nitrophenyl piperazine

Datenbank-Bezeichner

CAS: 6269-89-2
PubChem CID: 80447
DTXSID: DTXSID40978310
ChEMBL: CHEMBL165012
UNII: SE8XST987K
EC Number: 228-443-7
Nikkaji: J211.501H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 61,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 15
Formalladung: 0
Komplexität: 215

Physikochemische Eigenschaften

Schmelzpunkt: 131 · 131-133 °C (lit.)
Siedepunkt: 346.25 °C · 346.25°C (rough estimate)
Dichte: 1.1933 · 1.1933 (rough estimate)
Brechungsindex: 1.483 · 1.4830 (estimate)
storage temp.: 2 · Storage temp. 2-8°C
Aggregatzustand: Crystalline Powder, Crystals and/or Chunks
pka: 8.68 · 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 · 6269-89-2(CAS DataBase Reference)
NIST chemische Informationen: N-p-nitrophenylpiperazine(6269-89-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (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 exposure; Respiratory 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (98%)；Acute Tox. 4 (98%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (98%)；STOT SE 3 (98%)

Sicherheitsdaten

wgk: 3
ridadr: 2811
hs_code: 29335990
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-37/39-24/25-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden1-(4-Nitrophenyl)piperazine is a useful synthetic intermediate in the synthesis of Itraconazole (I937500); an orally active antimycotic structurally related to Ketoconazole. Also antifungal.