4-fluoro-1,3-benzoxazole-2-carbaldehyde

• ChemBase ID: 806273
• Molecular Formular: C8H4FNO2
• Molecular Mass: 165.1212632
• Monoisotopic Mass: 165.02260659
• SMILES: c12oc(nc1c(ccc2)F)C=O
• Canonical SMILES: O=Cc1oc2c(n1)c(F)ccc2
• InChI: InChI=1S/C8H4FNO2/c9-5-2-1-3-6-8(5)10-7(4-11)12-6/h1-4H
• InChIKey: AFARTHSPGNTNSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1,3-benzoxazole-2-carbaldehyde
• IUPAC Traditional name: 4-fluoro-1,3-benzoxazole-2-carbaldehyde
• Synonyms: 4-FLUORO-1,3-BENZOXAZOLE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8413074
• LogD (pH = 7.4): 1.8413074
• Log P: 1.8413074
• Molar Refractivity: 38.9875 cm^3
• Polarizability: 15.442161 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%