5-(4-methylphenyl)-1,2-oxazole

• ChemBase ID: 10281
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1cnoc1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1ccno1
• InChI: InChI=1S/C10H9NO/c1-8-2-4-9(5-3-8)10-6-7-11-12-10/h2-7H,1H3
• InChIKey: BJVLLTZZYAWHGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-1,2-oxazole
• IUPAC Traditional name: 5-(4-methylphenyl)-1,2-oxazole
• Synonyms: 5-(4-Methylphenyl)isoxazole; 5-(4-Methylphenyl)-1,2-oxazole; 4-(1,2-Oxazol-5-yl)toluene; 4-(Isoxazol-5-yl)toluene

Database IDs

• CAS Number: 7064-35-9
• MDL Number: MFCD00030520
• PubChem SID: 160973588
• PubChem CID: 270015

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4184365
• LogD (pH = 7.4): 2.4184391
• Log P: 2.4184391
• Molar Refractivity: 47.5549 cm^3
• Polarizability: 19.063826 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive
• TSCA Listed: false