5-(2-fluorophenoxymethyl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 28533
• Molecular Formular: C11H8FNO4
• Molecular Mass: 237.1839232
• Monoisotopic Mass: 237.04373596
• SMILES: c1(noc(c1)COc1c(F)cccc1)C(=O)O
• Canonical SMILES: Fc1ccccc1OCc1onc(c1)C(=O)O
• InChI: InChI=1S/C11H8FNO4/c12-8-3-1-2-4-10(8)16-6-7-5-9(11(14)15)13-17-7/h1-5H,6H2,(H,14,15)
• InChIKey: DBBAKPJCJRFCHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenoxymethyl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(2-fluorophenoxymethyl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-[(2-Fluorophenoxy)methyl]isoxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09832463
• PubChem SID: 160991840
• PubChem CID: 16490700

CALCULATED PROPERTIES

• Acid pKa: 3.903721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40862057
• LogD (pH = 7.4): -1.2009355
• Log P: 2.0107293
• Molar Refractivity: 55.5539 cm^3
• Polarizability: 20.633583 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