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

• ChemBase ID: 30997
• Molecular Formular: C10H6FNO3
• Molecular Mass: 207.1579432
• Monoisotopic Mass: 207.03317128
• SMILES: c1(noc(c1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1onc(c1)C(=O)O
• InChI: InChI=1S/C10H6FNO3/c11-7-3-1-6(2-4-7)9-5-8(10(13)14)12-15-9/h1-5H,(H,13,14)
• InChIKey: OFWUBERMKPVMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3435-25-4; 33282-24-5
• MDL Number: MFCD04969899
• PubChem SID: 160994304
• PubChem CID: 1096392

CALCULATED PROPERTIES

• Acid pKa: 3.9060092
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49124864
• LogD (pH = 7.4): -1.1193237
• Log P: 2.091153
• Molar Refractivity: 49.6143 cm^3
• Polarizability: 19.3307 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.165
• Hydrophobicity(logP): 2.592

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%