5-fluoro-1,3-benzoxazole-2-carboxylic acid

• ChemBase ID: 803325
• Molecular Formular: C8H4FNO3
• Molecular Mass: 181.1206632
• Monoisotopic Mass: 181.01752121
• SMILES: c12oc(nc1cc(cc2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)nc(o2)C(=O)O
• InChI: InChI=1S/C8H4FNO3/c9-4-1-2-6-5(3-4)10-7(13-6)8(11)12/h1-3H,(H,11,12)
• InChIKey: IVWRUQHCOXUMAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1,3-benzoxazole-2-carboxylic acid
• IUPAC Traditional name: 5-fluoro-1,3-benzoxazole-2-carboxylic acid
• Synonyms: 5-FLUORO-BENZOOXAZOLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 944898-49-1

CALCULATED PROPERTIES

• Acid pKa: 2.684713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.241595
• LogD (pH = 7.4): -2.0043554
• Log P: 1.4976951
• Molar Refractivity: 39.6729 cm^3
• Polarizability: 15.949828 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%