5-bromo-2-fluoro-3-nitroaniline

• ChemBase ID: 97843
• Molecular Formular: C6H4BrFN2O2
• Molecular Mass: 235.0105632
• Monoisotopic Mass: 233.9440176
• SMILES: Nc1c(c(cc(c1)Br)[N+](=O)[O-])F
• Canonical SMILES: Brc1cc(N)c(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C6H4BrFN2O2/c7-3-1-4(9)6(8)5(2-3)10(11)12/h1-2H,9H2
• InChIKey: KHADFTHWUPIKQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-fluoro-3-nitroaniline
• IUPAC Traditional name: 5-bromo-2-fluoro-3-nitroaniline
• Synonyms: 3-Amino-5-bromo-2-fluoronitrobenzene; 5-Bromo-2-fluoro-3-nitroaniline

Database IDs

• MDL Number: MFCD19441791
• PubChem SID: 162084377
• PubChem CID: 71299626

CALCULATED PROPERTIES

• Acid pKa: 16.525259
• 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: 16.288088 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold