3-(4-fluorophenoxymethyl)benzoic acid

• ChemBase ID: 283787
• Molecular Formular: C14H11FO3
• Molecular Mass: 246.2337432
• Monoisotopic Mass: 246.06922243
• SMILES: C(=O)(c1cc(COc2ccc(F)cc2)ccc1)O
• Canonical SMILES: Fc1ccc(cc1)OCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H11FO3/c15-12-4-6-13(7-5-12)18-9-10-2-1-3-11(8-10)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: AVBOHBHQGXSBIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenoxymethyl)benzoic acid
• IUPAC Traditional name: 3-(4-fluorophenoxymethyl)benzoic acid
• Synonyms: 3-(4-fluorophenoxymethyl)benzoic acid

Database IDs

• MDL Number: MFCD03421920
• PubChem SID: 180669318
• PubChem CID: 7015995

CALCULATED PROPERTIES

• Acid pKa: 4.0187826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.848875
• LogD (pH = 7.4): 0.19213478
• Log P: 3.3403325
• Molar Refractivity: 64.6064 cm^3
• Polarizability: 24.44429 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.855

Product Information

• Purity: 95%