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

• ChemBase ID: 90353
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1c(oc(n1)c1ccc(cc1)C=O)C
• Canonical SMILES: O=Cc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C10H8N2O2/c1-7-11-12-10(14-7)9-4-2-8(6-13)3-5-9/h2-6H,1H3
• InChIKey: MPECIJQJPPLBGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 179056-82-7
• MDL Number: MFCD11109323
• PubChem SID: 162077170
• PubChem CID: 10655207

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8150227
• LogD (pH = 7.4): 0.8150229
• Log P: 0.8150229
• Molar Refractivity: 63.1099 cm^3
• Polarizability: 19.380661 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110.5-112°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%