4-(1,3-oxazol-4-yl)benzaldehyde

• ChemBase ID: 78873
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: n1cocc1c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)c1cocn1
• InChI: InChI=1S/C10H7NO2/c12-5-8-1-3-9(4-2-8)10-6-13-7-11-10/h1-7H
• InChIKey: HBWLOCQUWHHKJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-oxazol-4-yl)benzaldehyde
• IUPAC Traditional name: 4-(1,3-oxazol-4-yl)benzaldehyde
• Synonyms: 4-(1,3-Oxazol-4-yl)benzaldehyde

Database IDs

• CAS Number: 179057-31-9
• MDL Number: MFCD09998717
• PubChem SID: 162043636
• PubChem CID: 44118831

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6607147
• LogD (pH = 7.4): 1.6607152
• Log P: 1.6607152
• Molar Refractivity: 48.1156 cm^3
• Polarizability: 19.155058 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true