2-bromo-4-fluoro-5-nitrophenol

• ChemBase ID: 67779
• Molecular Formular: C6H3BrFNO3
• Molecular Mass: 235.9953232
• Monoisotopic Mass: 234.92803318
• SMILES: c1(c(cc(c(c1)[N+](=O)[O-])F)Br)O
• Canonical SMILES: [O-][N+](=O)c1cc(O)c(cc1F)Br
• InChI: InChI=1S/C6H3BrFNO3/c7-3-1-4(8)5(9(11)12)2-6(3)10/h1-2,10H
• InChIKey: NVNFKCCUJKPLLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-5-nitrophenol
• IUPAC Traditional name: 2-bromo-4-fluoro-5-nitrophenol
• Synonyms: 2-Bromo-4-fluoro-5-nitrophenol; 4-Bromo-2-fluoro-5-hydroxynitrobenzene

Database IDs

• CAS Number: 84478-87-5
• MDL Number: MFCD08460104
• PubChem SID: 162033514
• PubChem CID: 13268179

CALCULATED PROPERTIES

• Acid pKa: 6.389791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4689398
• LogD (pH = 7.4): 1.5063368
• Log P: 2.5211194
• Molar Refractivity: 42.1986 cm^3
• Polarizability: 15.849699 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%