5-phenyl-1,3,4-oxadiazole-2-carbaldehyde

• ChemBase ID: 803266
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: o1c(nnc1c1ccccc1)C=O
• Canonical SMILES: O=Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C9H6N2O2/c12-6-8-10-11-9(13-8)7-4-2-1-3-5-7/h1-6H
• InChIKey: AVIIWDALERTCOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,3,4-oxadiazole-2-carbaldehyde
• IUPAC Traditional name: 5-phenyl-1,3,4-oxadiazole-2-carbaldehyde
• Synonyms: 5-PHENYL-1,3,4-OXADIAZOLE-2-CARBALDEHYDE

Database IDs

• CAS Number: 22816-01-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3581958
• LogD (pH = 7.4): 1.3581958
• Log P: 1.3581958
• Molar Refractivity: 58.1332 cm^3
• Polarizability: 17.635477 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%