5,6-difluoro-1,3-benzoxazole-2-carboxylic acid

• ChemBase ID: 803331
• Molecular Formular: C8H3F2NO3
• Molecular Mass: 199.1111264
• Monoisotopic Mass: 199.0080994
• SMILES: c12oc(nc1cc(c(c2)F)F)C(=O)O
• Canonical SMILES: OC(=O)c1oc2c(n1)cc(c(c2)F)F
• InChI: InChI=1S/C8H3F2NO3/c9-3-1-5-6(2-4(3)10)14-7(11-5)8(12)13/h1-2H,(H,12,13)
• InChIKey: FFHIVPPXROZBHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoro-1,3-benzoxazole-2-carboxylic acid
• IUPAC Traditional name: 5,6-difluoro-1,3-benzoxazole-2-carboxylic acid
• Synonyms: 5,6-DIFLUORO-1,3-BENZOXAZOLE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.6866841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0972469
• LogD (pH = 7.4): -1.8615328
• Log P: 1.6403971
• Molar Refractivity: 39.8893 cm^3
• Polarizability: 15.789189 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%