4-bromo-5-fluoro-2-nitrophenol

• ChemBase ID: 291612
• Molecular Formular: C6H3BrFNO3
• Molecular Mass: 235.9953232
• Monoisotopic Mass: 234.92803318
• SMILES: Oc1cc(F)c(Br)cc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(cc1O)F
• InChI: InChI=1S/C6H3BrFNO3/c7-3-1-5(9(11)12)6(10)2-4(3)8/h1-2,10H
• InChIKey: ZMSFGDZCAYKXOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1016234-87-9
• MDL Number: MFCD14583144
• PubChem SID: 180677143
• PubChem CID: 54759060

CALCULATED PROPERTIES

• Acid pKa: 5.1883874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0459852
• LogD (pH = 7.4): 0.73441184
• Log P: 2.5211194
• Molar Refractivity: 42.1986 cm^3
• Polarizability: 15.850739 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%