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

• ChemBase ID: 33472
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1c(noc1C)c1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C10H8N2O2/c1-7-11-10(12-14-7)9-4-2-3-8(5-9)6-13/h2-6H,1H3
• InChIKey: UEKHVFDHZRFETL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 852180-68-8
• MDL Number: MFCD07368545
• PubChem SID: 160996779
• PubChem CID: 7060547

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: 19.37757 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-99°C°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false