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

• ChemBase ID: 33474
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1c(noc1C)c1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C10H8N2O2/c1-7-11-10(12-14-7)9-4-2-8(6-13)3-5-9/h2-6H,1H3
• InChIKey: BJICSBRPQDVEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 852180-60-0
• MDL Number: MFCD07772818
• PubChem SID: 160996781
• PubChem CID: 7164589

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0647445
• LogD (pH = 7.4): 2.0647445
• Log P: 2.0647445
• Molar Refractivity: 63.1099 cm^3
• Polarizability: 19.37859 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%