4-(1,3,4-oxadiazol-2-yl)benzaldehyde

• ChemBase ID: 88815
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: n1coc(n1)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)c1nnco1
• InChI: InChI=1S/C9H6N2O2/c12-5-7-1-3-8(4-2-7)9-11-10-6-13-9/h1-6H
• InChIKey: PZQDAKKBCZMUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3,4-oxadiazol-2-yl)benzaldehyde
• IUPAC Traditional name: 4-(1,3,4-oxadiazol-2-yl)benzaldehyde
• Synonyms: 2-(4-Formylphenyl)-1,3,4-oxadiazole; 4-(1,3,4-Oxadiazol-2-yl)benzaldehyde

Database IDs

• PubChem SID: 162104650
• PubChem CID: 22630863

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6919581
• LogD (pH = 7.4): 0.6919581
• Log P: 0.6919581
• Molar Refractivity: 58.6692 cm^3
• Polarizability: 17.62177 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon