2-[(2-fluorophenyl)methoxy]benzoic acid

• ChemBase ID: 37212
• Molecular Formular: C14H11FO3
• Molecular Mass: 246.2337432
• Monoisotopic Mass: 246.06922243
• SMILES: c1cc(c(cc1)OCc1ccccc1F)C(=O)O
• Canonical SMILES: Fc1ccccc1COc1ccccc1C(=O)O
• InChI: InChI=1S/C14H11FO3/c15-12-7-3-1-5-10(12)9-18-13-8-4-2-6-11(13)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: TWXOLWSATVVQRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)methoxy]benzoic acid
• IUPAC Traditional name: 2-[(2-fluorophenyl)methoxy]benzoic acid
• Synonyms: 2-[(2-Fluorobenzyl)oxy]benzoic acid

Database IDs

• MDL Number: MFCD09712403
• PubChem SID: 161000519
• PubChem CID: 8707038

CALCULATED PROPERTIES

• Acid pKa: 3.710383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5515566
• LogD (pH = 7.4): 0.039071914
• Log P: 3.3403325
• Molar Refractivity: 64.6064 cm^3
• Polarizability: 24.4467 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false