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

• ChemBase ID: 294680
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: O=Cc1cc(OCc2ccccc2)no1
• Canonical SMILES: O=Cc1onc(c1)OCc1ccccc1
• InChI: InChI=1S/C11H9NO3/c13-7-10-6-11(12-15-10)14-8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: URPLDQSNOHMLIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-1,2-oxazole-5-carbaldehyde
• IUPAC Traditional name: 3-(benzyloxy)-1,2-oxazole-5-carbaldehyde
• Synonyms: 3-(Benzyloxy)isoxazole-5-carbaldehyde

Database IDs

• CAS Number: 2552-53-6
• PubChem SID: 180680211
• PubChem CID: 5324206

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1315541
• LogD (pH = 7.4): 2.1315541
• Log P: 2.1315541
• Molar Refractivity: 55.3508 cm^3
• Polarizability: 20.349173 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%