4-bromo-2-fluoro-5-nitroaniline

• ChemBase ID: 94976
• Molecular Formular: C6H4BrFN2O2
• Molecular Mass: 235.0105632
• Monoisotopic Mass: 233.9440176
• SMILES: Nc1c(cc(c(c1)[N+](=O)[O-])Br)F
• Canonical SMILES: [O-][N+](=O)c1cc(N)c(cc1Br)F
• InChI: InChI=1S/C6H4BrFN2O2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H,9H2
• InChIKey: PDNZCDDWSKYNTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 87547-06-6
• MDL Number: MFCD08741367
• PubChem SID: 162081628
• PubChem CID: 13885184

CALCULATED PROPERTIES

• Acid pKa: 16.716751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9957573
• LogD (pH = 7.4): 1.9957587
• Log P: 1.9957587
• Molar Refractivity: 45.9223 cm^3
• Polarizability: 16.292736 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C

Safety Information

• Storage Warning: Irritant