3-(benzyloxy)-6-bromo-2-fluorophenol

• ChemBase ID: 291175
• Molecular Formular: C13H10BrFO2
• Molecular Mass: 297.1197032
• Monoisotopic Mass: 295.98481978
• SMILES: Oc1c(Br)ccc(OCc2ccccc2)c1F
• Canonical SMILES: Brc1ccc(c(c1O)F)OCc1ccccc1
• InChI: InChI=1S/C13H10BrFO2/c14-10-6-7-11(12(15)13(10)16)17-8-9-4-2-1-3-5-9/h1-7,16H,8H2
• InChIKey: WDWMIQICZJPVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-6-bromo-2-fluorophenol
• IUPAC Traditional name: 3-(benzyloxy)-6-bromo-2-fluorophenol
• Synonyms: 3-(Benzyloxy)-6-bromo-2-fluorophenol

Database IDs

• CAS Number: 1228956-98-6
• MDL Number: MFCD16618956
• PubChem SID: 180676706
• PubChem CID: 53217009

CALCULATED PROPERTIES

• Acid pKa: 7.199987
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.139433
• LogD (pH = 7.4): 3.7415154
• Log P: 4.147937
• Molar Refractivity: 66.9539 cm^3
• Polarizability: 25.565662 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%