4-bromo-5-fluoro-2-nitro-N-propylaniline

• ChemBase ID: 290492
• Molecular Formular: C9H10BrFN2O2
• Molecular Mass: 277.0903032
• Monoisotopic Mass: 275.99096779
• SMILES: CCCNc1cc(F)c(Br)cc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(cc1NCCC)F
• InChI: InChI=1S/C9H10BrFN2O2/c1-2-3-12-8-5-7(11)6(10)4-9(8)13(14)15/h4-5,12H,2-3H2,1H3
• InChIKey: OQKJMCBZXPDHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-fluoro-2-nitro-N-propylaniline
• IUPAC Traditional name: 4-bromo-5-fluoro-2-nitro-N-propylaniline
• Synonyms: 4-Bromo-5-fluoro-2-nitro-N-propylaniline

Database IDs

• CAS Number: 1261927-35-8
• PubChem SID: 180676023
• PubChem CID: 53216245

CALCULATED PROPERTIES

• Acid pKa: 13.769538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.826793
• LogD (pH = 7.4): 3.826793
• Log P: 3.826793
• Molar Refractivity: 59.6841 cm^3
• Polarizability: 21.625834 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%