[4-(4-bromophenoxy)-3-fluorophenyl]methanol

• ChemBase ID: 272284
• Molecular Formular: C13H10BrFO2
• Molecular Mass: 297.1197032
• Monoisotopic Mass: 295.98481978
• SMILES: c1(c(cc(cc1)CO)F)Oc1ccc(Br)cc1
• Canonical SMILES: OCc1ccc(c(c1)F)Oc1ccc(cc1)Br
• InChI: InChI=1S/C13H10BrFO2/c14-10-2-4-11(5-3-10)17-13-6-1-9(8-16)7-12(13)15/h1-7,16H,8H2
• InChIKey: HUUCJMFWXQVGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-bromophenoxy)-3-fluorophenyl]methanol
• IUPAC Traditional name: [4-(4-bromophenoxy)-3-fluorophenyl]methanol
• Synonyms: [4-(4-bromophenoxy)-3-fluorophenyl]methanol

Database IDs

• MDL Number: MFCD11190401
• PubChem SID: 164328194
• PubChem CID: 28946073

CALCULATED PROPERTIES

• Acid pKa: 14.840626
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6176379
• LogD (pH = 7.4): 3.6176379
• Log P: 3.6176379
• Molar Refractivity: 66.9539 cm^3
• Polarizability: 25.621683 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 4.008

Product Information

• Purity: 95%