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

• ChemBase ID: 42164
• Molecular Formular: C10H12FN3O2
• Molecular Mass: 225.2195832
• Monoisotopic Mass: 225.09135486
• SMILES: c1(cc(c(cc1)N1CCNCC1)F)[N+](=O)[O-]
• Canonical SMILES: Fc1cc(ccc1N1CCNCC1)[N+](=O)[O-]
• InChI: InChI=1S/C10H12FN3O2/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: ZILOTWJFFLIFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-4-nitrophenyl)piperazine
• IUPAC Traditional name: 1-(2-fluoro-4-nitrophenyl)piperazine
• Synonyms: 1-(2-Fluoro-4-nitrophenyl)piperazine

Database IDs

• CAS Number: 154590-33-7
• MDL Number: MFCD01572463
• PubChem SID: 162046927
• PubChem CID: 2783066

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3169187
• LogD (pH = 7.4): 0.26506132
• Log P: 1.6280475
• Molar Refractivity: 57.7789 cm^3
• Polarizability: 21.24304 Å^3
• Polar Surface Area: 58.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72.5°C

Safety Information

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

Product Information

• Purity: >95%; 98%