3-bromo-2,6-difluorophenol

• ChemBase ID: 291311
• Molecular Formular: C6H3BrF2O
• Molecular Mass: 208.9882264
• Monoisotopic Mass: 207.93353316
• SMILES: Oc1c(F)ccc(Br)c1F
• Canonical SMILES: Fc1ccc(c(c1O)F)Br
• InChI: InChI=1S/C6H3BrF2O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H
• InChIKey: GYKSRTXLESCBRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,6-difluorophenol
• IUPAC Traditional name: 3-bromo-2,6-difluorophenol
• Synonyms: 3-Bromo-2,6-difluorophenol

Database IDs

• CAS Number: 221220-99-1
• MDL Number: MFCD12910487
• PubChem SID: 180676842
• PubChem CID: 18371110

CALCULATED PROPERTIES

• Acid pKa: 6.936192
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7083704
• LogD (pH = 7.4): 2.143953
• Log P: 2.723837
• Molar Refractivity: 36.0945 cm^3
• Polarizability: 13.614543 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%