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

• ChemBase ID: 21990
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: c1c(cc(c(c1)N1CCNCC1)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1cc(ccc1N1CCNCC1)[N+](=O)[O-]
• InChI: InChI=1S/C10H12ClN3O2/c11-9-7-8(14(15)16)1-2-10(9)13-5-3-12-4-6-13/h1-2,7,12H,3-6H2
• InChIKey: JNUWBYPJOBSXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 114878-60-3
• MDL Number: MFCD00640776
• PubChem SID: 160985297
• PubChem CID: 2771331

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.87103593
• LogD (pH = 7.4): 0.69632506
• Log P: 2.0893903
• Molar Refractivity: 63.3715 cm^3
• Polarizability: 23.425901 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