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

• ChemBase ID: 99951
• Molecular Formular: C10H6FNO3
• Molecular Mass: 207.1579432
• Monoisotopic Mass: 207.03317128
• SMILES: n1coc(c1C(=O)O)c1c(cccc1)F
• Canonical SMILES: Fc1ccccc1c1ocnc1C(=O)O
• InChI: InChI=1S/C10H6FNO3/c11-7-4-2-1-3-6(7)9-8(10(13)14)12-5-15-9/h1-5H,(H,13,14)
• InChIKey: COYYCXFHTJQGGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 347187-18-2
• MDL Number: MFCD07376192
• PubChem SID: 162086197
• PubChem CID: 22714196

CALCULATED PROPERTIES

• Acid pKa: 3.8984373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.061295487
• LogD (pH = 7.4): -1.5459
• Log P: 1.6684989
• Molar Refractivity: 48.8817 cm^3
• Polarizability: 19.33622 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%