4-bromo-5-fluoro-2-methoxyphenol

• ChemBase ID: 180319
• Molecular Formular: C7H6BrFO2
• Molecular Mass: 221.0237432
• Monoisotopic Mass: 219.95351965
• SMILES: c1(c(cc(c(c1)F)Br)OC)O
• Canonical SMILES: COc1cc(Br)c(cc1O)F
• InChI: InChI=1S/C7H6BrFO2/c1-11-7-2-4(8)5(9)3-6(7)10/h2-3,10H,1H3
• InChIKey: BJNIUDHOXUKBCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-fluoro-2-methoxyphenol; 4-chlorobenzene-1,2-diol
• IUPAC Traditional name: 4-bromo-5-fluoro-2-methoxyphenol; 4-chlorocatechol
• Synonyms: 4-bromo-5-fluoro-2-methoxyphenol; 4-Chlorobenzene-1,2-diol

Database IDs

• CAS Number: 2138-22-9; 886510-25-4
• PubChem SID: 164236229
• PubChem CID: 26596525

CALCULATED PROPERTIES

• Acid pKa: 8.515781
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4230483
• LogD (pH = 7.4): 2.3916593
• Log P: 2.4234638
• Molar Refractivity: 42.3413 cm^3
• Polarizability: 16.234182 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true