4-bromo-3-fluoro-2-methyl-6-nitroaniline

• ChemBase ID: 42861
• Molecular Formular: C7H6BrFN2O2
• Molecular Mass: 249.0371432
• Monoisotopic Mass: 247.95966766
• SMILES: c1(cc(c(c(c1F)C)N)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(c(c1N)C)F
• InChI: InChI=1S/C7H6BrFN2O2/c1-3-6(9)4(8)2-5(7(3)10)11(12)13/h2H,10H2,1H3
• InChIKey: BYDOVOFDXMMLLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-fluoro-2-methyl-6-nitroaniline
• IUPAC Traditional name: 4-bromo-3-fluoro-2-methyl-6-nitroaniline
• Synonyms: 4-Bromo-3-fluoro-2-methyl-6-nitroaniline

Database IDs

• MDL Number: MFCD09152766
• PubChem SID: 162047624
• PubChem CID: 24213760

CALCULATED PROPERTIES

• Acid pKa: 14.356252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.15918
• LogD (pH = 7.4): 3.15918
• Log P: 3.15918
• Molar Refractivity: 50.9635 cm^3
• Polarizability: 17.998583 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%