3-bromo-6-fluoro-2-methoxyphenol

• ChemBase ID: 291608
• Molecular Formular: C7H6BrFO2
• Molecular Mass: 221.0237432
• Monoisotopic Mass: 219.95351965
• SMILES: Oc1c(F)ccc(Br)c1OC
• Canonical SMILES: COc1c(Br)ccc(c1O)F
• InChI: InChI=1S/C7H6BrFO2/c1-11-7-4(8)2-3-5(9)6(7)10/h2-3,10H,1H3
• InChIKey: WEIXCZVNHCCENH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-fluoro-2-methoxyphenol
• IUPAC Traditional name: 3-bromo-6-fluoro-2-methoxyphenol
• Synonyms: 3-Bromo-6-fluoro-2-methoxyphenol

Database IDs

• CAS Number: 1026796-50-8
• MDL Number: MFCD12910488
• PubChem SID: 180677139
• PubChem CID: 52180809

CALCULATED PROPERTIES

• Acid pKa: 8.434031
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.422963
• LogD (pH = 7.4): 2.3854034
• Log P: 2.4234638
• Molar Refractivity: 42.3413 cm^3
• Polarizability: 16.23489 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%