2-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde

• ChemBase ID: 75975
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1c(nc(o1)c1c(cccc1)C=O)C
• Canonical SMILES: O=Cc1ccccc1c1onc(n1)C
• InChI: InChI=1S/C10H8N2O2/c1-7-11-10(14-12-7)9-5-3-2-4-8(9)6-13/h2-6H,1H3
• InChIKey: FPQLUUWDLSUKNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde
• IUPAC Traditional name: 2-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde
• Synonyms: 2-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde; 5-(2-Formylphenyl)-3-methyl-1,2,4-oxadiazole; 2-(3-Methyl-1,2,4-oxadiazol-5-yl)benzaldehyde 97%

Database IDs

• CAS Number: 879896-54-5
• MDL Number: MFCD09702359
• PubChem SID: 162040893
• PubChem CID: 24229502

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0647442
• LogD (pH = 7.4): 2.0647445
• Log P: 2.0647445
• Molar Refractivity: 62.9841 cm^3
• Polarizability: 19.38418 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-68°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%