4-[(3-fluorophenyl)methoxy]benzoic acid

• ChemBase ID: 31268
• Molecular Formular: C14H11FO3
• Molecular Mass: 246.2337432
• Monoisotopic Mass: 246.06922243
• SMILES: C(=O)(c1ccc(OCc2cc(F)ccc2)cc1)O
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H11FO3/c15-12-3-1-2-10(8-12)9-18-13-6-4-11(5-7-13)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: GSTZODCOPHCYCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-fluorophenyl)methoxy]benzoic acid
• IUPAC Traditional name: 4-[(3-fluorophenyl)methoxy]benzoic acid
• Synonyms: 4-(3-Fluorobenzyloxy)benzoic acid; 4-[(3-Fluorobenzyl)oxy]benzenecarboxylic acid

Database IDs

• CAS Number: 405-85-6
• MDL Number: MFCD05663826
• PubChem SID: 160994575
• PubChem CID: 2783081

CALCULATED PROPERTIES

• Acid pKa: 4.3563285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1683166
• LogD (pH = 7.4): 0.4190548
• Log P: 3.3403325
• Molar Refractivity: 64.6064 cm^3
• Polarizability: 24.444195 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196 °C; 194-196°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%