5-bromo-4-fluoro-2-nitroaniline

• ChemBase ID: 292142
• Molecular Formular: C6H4BrFN2O2
• Molecular Mass: 235.0105632
• Monoisotopic Mass: 233.9440176
• SMILES: Nc1cc(Br)c(F)cc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(cc1N)Br
• InChI: InChI=1S/C6H4BrFN2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
• InChIKey: CRBGRCCXVAWOCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1052686-50-6
• MDL Number: MFCD21332915
• PubChem SID: 180677673
• PubChem CID: 66937251

CALCULATED PROPERTIES

• Acid pKa: 14.742053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6457586
• LogD (pH = 7.4): 2.6457586
• Log P: 2.6457586
• Molar Refractivity: 44.9181 cm^3
• Polarizability: 16.293915 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%