5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole

• ChemBase ID: 298680
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: Cc1ccc(cc1)c1nc(on1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C10H10N2O/c1-7-3-5-9(6-4-7)10-11-8(2)13-12-10/h3-6H,1-2H3
• InChIKey: OYGSEQYNSZOSCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole
• Synonyms: 5-Methyl-3-(p-tolyl)-1,2,4-oxadiazole; 5-Methyl-3-(4-methylphenyl)-1,2,4-oxadiazole; 5-甲基-3-(4-甲基苯基)-1,2,4-恶二唑

Database IDs

• MDL Number: MFCD00085801
• PubChem SID: 180684211
• PubChem CID: 270750

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.856786
• LogD (pH = 7.4): 2.8567863
• Log P: 2.8567863
• Molar Refractivity: 61.5671 cm^3
• Polarizability: 19.236628 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%