5-(furan-2-yl)-1,3-oxazole

• ChemBase ID: 85948
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: n1coc(c1)c1ccco1
• Canonical SMILES: c1coc(c1)c1ocnc1
• InChI: InChI=1S/C7H5NO2/c1-2-6(9-3-1)7-4-8-5-10-7/h1-5H
• InChIKey: LYPXTVWBKURKQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-1,3-oxazole
• IUPAC Traditional name: 5-(furan-2-yl)-1,3-oxazole
• Synonyms: 2-(1,3-Oxazol-5-yl)furan; 5-(Fur-2-yl)-1,3-oxazole

Database IDs

• CAS Number: 70380-67-5
• MDL Number: MFCD00085092
• PubChem SID: 162073064
• PubChem CID: 737195

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.54260945
• LogD (pH = 7.4): 0.54261035
• Log P: 0.54261035
• Molar Refractivity: 34.172 cm^3
• Polarizability: 14.13848 Å^3
• Polar Surface Area: 39.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-104°C/8mm

Safety Information

• Storage Warning: Irritant