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

• ChemBase ID: 87587
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: N1(c2c(cc(cc2)Cl)[N+](=O)[O-])CCNCC1
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])N1CCNCC1
• InChI: InChI=1S/C10H12ClN3O2/c11-8-1-2-9(10(7-8)14(15)16)13-5-3-12-4-6-13/h1-2,7,12H,3-6H2
• InChIKey: NZFQOXSALNTRDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00640777
• PubChem SID: 162074627
• PubChem CID: 2735779

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

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 1.963

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%