4-fluoro-3-(4-fluorophenoxymethyl)benzoic acid

• ChemBase ID: 283329
• Molecular Formular: C14H10F2O3
• Molecular Mass: 264.2242064
• Monoisotopic Mass: 264.05980062
• SMILES: c1(cc(C(=O)O)ccc1F)COc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCc1cc(ccc1F)C(=O)O
• InChI: InChI=1S/C14H10F2O3/c15-11-2-4-12(5-3-11)19-8-10-7-9(14(17)18)1-6-13(10)16/h1-7H,8H2,(H,17,18)
• InChIKey: JOOQECSJMIYEDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(4-fluorophenoxymethyl)benzoic acid
• IUPAC Traditional name: 4-fluoro-3-(4-fluorophenoxymethyl)benzoic acid
• Synonyms: 4-fluoro-3-(4-fluorophenoxymethyl)benzoic acid

Database IDs

• MDL Number: MFCD17163473
• PubChem SID: 180668860
• PubChem CID: 54595727

CALCULATED PROPERTIES

• Acid pKa: 4.1659756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1320968
• LogD (pH = 7.4): 0.42671838
• Log P: 3.4830344
• Molar Refractivity: 64.8228 cm^3
• Polarizability: 24.199177 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 4.096

Product Information

• Purity: 95%