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

• ChemBase ID: 9556
• Molecular Formular: C10H12FN3O2
• Molecular Mass: 225.2195832
• Monoisotopic Mass: 225.09135486
• SMILES: c1c(cc(c(c1)N1CCNCC1)[N+](=O)[O-])F
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])N1CCNCC1
• InChI: InChI=1S/C10H12FN3O2/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: ZPYLKZRKXDCEQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-2-nitrophenyl)piperazine
• IUPAC Traditional name: 1-(4-fluoro-2-nitrophenyl)piperazine
• Synonyms: 1-(4-Fluoro-2-nitrophenyl)piperazine; 5-Fluoro-2-(piperazin-1-yl)nitrobenzene

Database IDs

• CAS Number: 243128-46-3
• MDL Number: MFCD00798371
• PubChem SID: 160972863
• PubChem CID: 2737435

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3194112
• LogD (pH = 7.4): 0.2602915
• Log P: 1.6280475
• Molar Refractivity: 57.7789 cm^3
• Polarizability: 21.244707 Å^3
• Polar Surface Area: 58.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%