4-[(4-fluorophenyl)methoxy]benzoic acid

• ChemBase ID: 18363
• Molecular Formular: C14H11FO3
• Molecular Mass: 246.2337432
• Monoisotopic Mass: 246.06922243
• SMILES: C(=O)(c1ccc(OCc2ccc(F)cc2)cc1)O
• Canonical SMILES: Fc1ccc(cc1)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H11FO3/c15-12-5-1-10(2-6-12)9-18-13-7-3-11(4-8-13)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: RXXGPRFAVTVMKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methoxy]benzoic acid
• IUPAC Traditional name: 4-[(4-fluorophenyl)methoxy]benzoic acid
• Synonyms: 4-(4-Fluoro-benzyloxy)-benzoic acid

Database IDs

• MDL Number: MFCD04510035
• PubChem SID: 160981670
• PubChem CID: 961595

CALCULATED PROPERTIES

• Acid pKa: 4.356331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1683187
• LogD (pH = 7.4): 0.41905662
• Log P: 3.3403325
• Molar Refractivity: 64.6064 cm^3
• Polarizability: 24.444214 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