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

• ChemBase ID: 291178
• Molecular Formular: C20H15FO3
• Molecular Mass: 322.3297032
• Monoisotopic Mass: 322.10052256
• SMILES: O=C(c1ccc(c2cccc(OCc3ccccc3)c2)c(F)c1)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)F)c1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C20H15FO3/c21-19-12-16(20(22)23)9-10-18(19)15-7-4-8-17(11-15)24-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,22,23)
• InChIKey: MLUFTTSUDFBEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1261912-21-3
• MDL Number: MFCD18322869
• PubChem SID: 180676709
• PubChem CID: 53228690

CALCULATED PROPERTIES

• Acid pKa: 3.826017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3104863
• LogD (pH = 7.4): 1.7373168
• Log P: 4.987558
• Molar Refractivity: 89.7426 cm^3
• Polarizability: 35.358555 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%