3-(propan-2-yl)-1,2-oxazole-5-carbaldehyde

• ChemBase ID: 308998
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: n1c(cc(o1)C=O)C(C)C
• Canonical SMILES: O=Cc1onc(c1)C(C)C
• InChI: InChI=1S/C7H9NO2/c1-5(2)7-3-6(4-9)10-8-7/h3-5H,1-2H3
• InChIKey: WUWQUXNKNVGYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-1,2-oxazole-5-carbaldehyde
• IUPAC Traditional name: 3-isopropyl-1,2-oxazole-5-carbaldehyde
• Synonyms: 3-isopropyl-5-isoxazolecarbaldehyde

Database IDs

• CAS Number: 121604-54-4
• MDL Number: MFCD14702865

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3451864
• LogD (pH = 7.4): 1.345187
• Log P: 1.345187
• Molar Refractivity: 37.7544 cm^3
• Polarizability: 13.699412 Å^3
• Polar Surface Area: 43.1 Å^2