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

• ChemBase ID: 37976
• Molecular Formular: C10H6FNO3
• Molecular Mass: 207.1579432
• Monoisotopic Mass: 207.03317128
• SMILES: c1(cc(no1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1noc(c1)C(=O)O
• InChI: InChI=1S/C10H6FNO3/c11-7-3-1-6(2-4-7)8-5-9(10(13)14)15-12-8/h1-5H,(H,13,14)
• InChIKey: RAPIFMAMJGZVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(4-Fluorophenyl)isoxazole-5-carboxylic acid; 3-(4-fluorophenyl)-1,2-oxazole-5-carboxylic acid

Database IDs

• CAS Number: 618383-48-5
• MDL Number: MFCD05150725
• PubChem SID: 161001283
• PubChem CID: 1096405

CALCULATED PROPERTIES

• Acid pKa: 2.9246447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43964577
• LogD (pH = 7.4): -1.3917359
• Log P: 2.091153
• Molar Refractivity: 49.6143 cm^3
• Polarizability: 19.326317 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.592

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%