5,6-difluoro-1,3-benzoxazole-2-carbaldehyde

• ChemBase ID: 803340
• Molecular Formular: C8H3F2NO2
• Molecular Mass: 183.1117264
• Monoisotopic Mass: 183.01318478
• SMILES: c12oc(nc1cc(c(c2)F)F)C=O
• Canonical SMILES: O=Cc1oc2c(n1)cc(c(c2)F)F
• InChI: InChI=1S/C8H3F2NO2/c9-4-1-6-7(2-5(4)10)13-8(3-12)11-6/h1-3H
• InChIKey: KFZSRNHOYDZXSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoro-1,3-benzoxazole-2-carbaldehyde
• IUPAC Traditional name: 5,6-difluoro-1,3-benzoxazole-2-carbaldehyde
• Synonyms: 5,6-DIFLUORO-1,3-BENZOXAZOLE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9840093
• LogD (pH = 7.4): 1.9840093
• Log P: 1.9840093
• Molar Refractivity: 39.2039 cm^3
• Polarizability: 15.235404 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%