2-[(4-fluorophenyl)methoxy]benzoic acid

• ChemBase ID: 37226
• Molecular Formular: C14H11FO3
• Molecular Mass: 246.2337432
• Monoisotopic Mass: 246.06922243
• SMILES: c1cc(c(cc1)OCc1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)COc1ccccc1C(=O)O
• InChI: InChI=1S/C14H11FO3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: BQYHWZTZZNBDMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)methoxy]benzoic acid
• IUPAC Traditional name: 2-[(4-fluorophenyl)methoxy]benzoic acid
• Synonyms: 2-[(4-Fluorobenzyl)oxy]benzoic acid; 2-(4-Fluoro-benzyloxy)-benzoic acid

Database IDs

• CAS Number: 396-11-2
• MDL Number: MFCD02724829
• PubChem SID: 161000533
• PubChem CID: 2360858

CALCULATED PROPERTIES

• Acid pKa: 3.7105584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5517262
• LogD (pH = 7.4): 0.03914365
• Log P: 3.3403325
• Molar Refractivity: 64.6064 cm^3
• Polarizability: 24.446896 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 3.504

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%