4-[4-(benzyloxy)phenyl]-3-fluorobenzoic acid

• ChemBase ID: 291179
• Molecular Formular: C20H15FO3
• Molecular Mass: 322.3297032
• Monoisotopic Mass: 322.10052256
• SMILES: O=C(c1ccc(c2ccc(OCc3ccccc3)cc2)c(F)c1)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)F)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C20H15FO3/c21-19-12-16(20(22)23)8-11-18(19)15-6-9-17(10-7-15)24-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,22,23)
• InChIKey: PIYGSACCJFXIIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(benzyloxy)phenyl]-3-fluorobenzoic acid
• IUPAC Traditional name: 4-[4-(benzyloxy)phenyl]-3-fluorobenzoic acid
• Synonyms: 4'-(Benzyloxy)-2-fluoro-[1,1'-biphenyl]-4-carboxylic acid

Database IDs

• CAS Number: 1261913-01-2
• MDL Number: MFCD18322900
• PubChem SID: 180676710
• PubChem CID: 53228721

CALCULATED PROPERTIES

• Acid pKa: 3.8426063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3265011
• LogD (pH = 7.4): 1.7452613
• Log P: 4.987558
• Molar Refractivity: 89.7426 cm^3
• Polarizability: 35.355843 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%