3-(2-fluorophenyl)-1,2-oxazole-5-carbaldehyde

• ChemBase ID: 799296
• Molecular Formular: C10H6FNO2
• Molecular Mass: 191.1585432
• Monoisotopic Mass: 191.03825666
• SMILES: o1nc(cc1C=O)c1c(cccc1)F
• Canonical SMILES: O=Cc1onc(c1)c1ccccc1F
• InChI: InChI=1S/C10H6FNO2/c11-9-4-2-1-3-8(9)10-5-7(6-13)14-12-10/h1-6H
• InChIKey: XKEKTJAIKFOVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-1,2-oxazole-5-carbaldehyde
• IUPAC Traditional name: 3-(2-fluorophenyl)-1,2-oxazole-5-carbaldehyde
• Synonyms: 3-(2-Fluoro-phenyl)-isoxazole-5-carbaldehyde

Database IDs

• CAS Number: 808740-52-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1460724
• LogD (pH = 7.4): 2.1460724
• Log P: 2.1460724
• Molar Refractivity: 48.9421 cm^3
• Polarizability: 18.846437 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%