4-(4-fluorophenoxymethyl)benzoic acid

• ChemBase ID: 278247
• Molecular Formular: C14H11FO3
• Molecular Mass: 246.2337432
• Monoisotopic Mass: 246.06922243
• SMILES: C(=O)(c1ccc(COc2ccc(F)cc2)cc1)O
• Canonical SMILES: Fc1ccc(cc1)OCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H11FO3/c15-12-5-7-13(8-6-12)18-9-10-1-3-11(4-2-10)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: BXDPRCJDARSTDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03421903
• PubChem SID: 164334157
• PubChem CID: 7015971

CALCULATED PROPERTIES

• Acid pKa: 4.0630126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8912462
• LogD (pH = 7.4): 0.21851243
• Log P: 3.3403325
• Molar Refractivity: 64.6064 cm^3
• Polarizability: 24.44423 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%