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

• ChemBase ID: 115284
• Molecular Formular: C10H6FNO3
• Molecular Mass: 207.1579432
• Monoisotopic Mass: 207.03317128
• SMILES: c1(cc(on1)c1c(F)cccc1)C(=O)O
• Canonical SMILES: Fc1ccccc1c1onc(c1)C(=O)O
• InChI: InChI=1S/C10H6FNO3/c11-7-4-2-1-3-6(7)9-5-8(10(13)14)12-15-9/h1-5H,(H,13,14)
• InChIKey: QVWCQOSJFUMRFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 668970-73-8
• MDL Number: MFCD07377266
• PubChem SID: 162101278
• PubChem CID: 16782394

CALCULATED PROPERTIES

• Acid pKa: 3.9039946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48930737
• LogD (pH = 7.4): -1.1203701
• Log P: 2.091153
• Molar Refractivity: 49.6143 cm^3
• Polarizability: 19.338507 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Partition Coefficient: 2.163
• Hydrophobicity(logP): 2.592

Product Information

• Purity: 95%; 95+%