1-(4-chloro-2-nitrophenyl)piperazine hydrochloride

• ChemBase ID: 21987
• Molecular Formular: C10H13Cl2N3O2
• Molecular Mass: 278.13512
• Monoisotopic Mass: 277.03848203
• SMILES: Cl.c1c(ccc(c1[N+](=O)[O-])N1CCNCC1)Cl
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])N1CCNCC1.Cl
• InChI: InChI=1S/C10H12ClN3O2.ClH/c11-8-1-2-9(10(7-8)14(15)16)13-5-3-12-4-6-13;/h1-2,7,12H,3-6H2;1H
• InChIKey: XYHXYXXVKQCEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-nitrophenyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(4-chloro-2-nitrophenyl)piperazine hydrochloride
• Synonyms: 1-(4-Chloro-2-nitrophenyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD00545956
• PubChem SID: 160985294
• PubChem CID: 2771405

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8543316
• LogD (pH = 7.4): 0.7287742
• Log P: 2.0893903
• Molar Refractivity: 63.3715 cm^3
• Polarizability: 23.412807 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false