4-bromo-2-fluoro-5-nitrophenol

• ChemBase ID: 289846
• Molecular Formular: C6H3BrFNO3
• Molecular Mass: 235.9953232
• Monoisotopic Mass: 234.92803318
• SMILES: Oc1cc([N+](=O)[O-])c(Br)cc1F
• Canonical SMILES: [O-][N+](=O)c1cc(O)c(cc1Br)F
• InChI: InChI=1S/C6H3BrFNO3/c7-3-1-4(8)6(10)2-5(3)9(11)12/h1-2,10H
• InChIKey: FCGBLTVXZYYMCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 661463-12-3
• PubChem SID: 180675377
• PubChem CID: 17976316

CALCULATED PROPERTIES

• Molar Refractivity: 42.1986 cm^3
• Polarizability: 15.848604 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 6.4293284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.473307
• LogD (pH = 7.4): 1.5444696
• Log P: 2.5211194

PROPERTIES

Product Information

• Purity: 95+%; 97%