2-{2-[(4-fluorophenyl)methoxy]phenoxy}acetic acid

• ChemBase ID: 277421
• Molecular Formular: C15H13FO4
• Molecular Mass: 276.2597232
• Monoisotopic Mass: 276.07978712
• SMILES: C(=O)(COc1c(OCc2ccc(F)cc2)cccc1)O
• Canonical SMILES: OC(=O)COc1ccccc1OCc1ccc(cc1)F
• InChI: InChI=1S/C15H13FO4/c16-12-7-5-11(6-8-12)9-19-13-3-1-2-4-14(13)20-10-15(17)18/h1-8H,9-10H2,(H,17,18)
• InChIKey: YPIWCQPCXPZDCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-fluorophenyl)methoxy]phenoxy}acetic acid
• IUPAC Traditional name: 2-[(4-fluorophenyl)methoxy]phenoxyacetic acid
• Synonyms: 2-{2-[(4-fluorophenyl)methoxy]phenoxy}acetic acid

Database IDs

• MDL Number: MFCD19686437
• PubChem SID: 164333331
• PubChem CID: 45446977

CALCULATED PROPERTIES

• Acid pKa: 3.2978995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81821346
• LogD (pH = 7.4): -0.42348316
• Log P: 3.0030615
• Molar Refractivity: 69.898 cm^3
• Polarizability: 27.019543 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 3.0

Product Information

• Purity: 95%