2-(2,4-difluorophenoxy)-2-phenylacetic acid

• ChemBase ID: 271706
• Molecular Formular: C14H10F2O3
• Molecular Mass: 264.2242064
• Monoisotopic Mass: 264.05980062
• SMILES: O(C(C(=O)O)c1ccccc1)c1c(cc(cc1)F)F
• Canonical SMILES: OC(=O)C(c1ccccc1)Oc1ccc(cc1F)F
• InChI: InChI=1S/C14H10F2O3/c15-10-6-7-12(11(16)8-10)19-13(14(17)18)9-4-2-1-3-5-9/h1-8,13H,(H,17,18)
• InChIKey: CUIYCLJFMRMUJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenoxy)-2-phenylacetic acid
• IUPAC Traditional name: 2,4-difluorophenoxy(phenyl)acetic acid
• Synonyms: 2-(2,4-difluorophenoxy)-2-phenylacetic acid

Database IDs

• MDL Number: MFCD09808246
• PubChem SID: 164327616
• PubChem CID: 18072379

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.2110927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2485245
• LogD (pH = 7.4): 0.071919985
• Log P: 3.515391
• Molar Refractivity: 63.3965 cm^3
• Polarizability: 24.225685 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 3.112

Product Information

• Purity: 95%