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

• ChemBase ID: 77469
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: O=Cc1cc(ccc1)c1nc(no1)C
• Canonical SMILES: O=Cc1cccc(c1)c1onc(n1)C
• InChI: InChI=1S/C10H8N2O2/c1-7-11-10(14-12-7)9-4-2-3-8(5-9)6-13/h2-6H,1H3
• InChIKey: YUNJEYQSCYYAEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 273727-50-7
• MDL Number: MFCD09817468
• PubChem SID: 162042341
• PubChem CID: 18545510

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.064744
• LogD (pH = 7.4): 2.0647445
• Log P: 2.0647445
• Molar Refractivity: 62.9841 cm^3
• Polarizability: 19.37891 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-109°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%