4-bromo-N-ethyl-5-fluoro-2-nitroaniline

• ChemBase ID: 290315
• Molecular Formular: C8H8BrFN2O2
• Molecular Mass: 263.0637232
• Monoisotopic Mass: 261.97531773
• SMILES: O=[N+](c1cc(Br)c(F)cc1NCC)[O-]
• Canonical SMILES: CCNc1cc(F)c(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C8H8BrFN2O2/c1-2-11-7-4-6(10)5(9)3-8(7)12(13)14/h3-4,11H,2H2,1H3
• InChIKey: PVLLDACXHGOJBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-ethyl-5-fluoro-2-nitroaniline
• IUPAC Traditional name: 4-bromo-N-ethyl-5-fluoro-2-nitroaniline
• Synonyms: 4-Bromo-N-ethyl-5-fluoro-2-nitroaniline

Database IDs

• CAS Number: 1261901-27-2
• PubChem SID: 180675846
• PubChem CID: 53216243

CALCULATED PROPERTIES

• Molar Refractivity: 55.1601 cm^3
• Polarizability: 19.839634 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.918352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3042707
• LogD (pH = 7.4): 3.3042705
• Log P: 3.3042707

PROPERTIES

Product Information

• Purity: 95+%