4-(2,4-difluorophenoxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 33854
• Molecular Formular: C12H9F2NO4
• Molecular Mass: 269.2009664
• Monoisotopic Mass: 269.04996421
• SMILES: c1(c(c(on1)C)COc1c(cc(cc1)F)F)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1c(C)onc1C(=O)O
• InChI: InChI=1S/C12H9F2NO4/c1-6-8(11(12(16)17)15-19-6)5-18-10-3-2-7(13)4-9(10)14/h2-4H,5H2,1H3,(H,16,17)
• InChIKey: IVMJVAIGXCSTDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-difluorophenoxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 4-(2,4-difluorophenoxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
• Synonyms: 4-[(2,4-Difluorophenoxy)methyl]-5-methylisoxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD06805579
• PubChem SID: 160997161
• PubChem CID: 19623167

CALCULATED PROPERTIES

• Acid pKa: 3.8695555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.79793876
• LogD (pH = 7.4): -0.7960626
• Log P: 2.4329915
• Molar Refractivity: 61.0425 cm^3
• Polarizability: 22.21033 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false