5-(4-methylphenyl)-1,3-oxazole

• ChemBase ID: 85934
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: n1coc(c1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1ocnc1
• InChI: InChI=1S/C10H9NO/c1-8-2-4-9(5-3-8)10-6-11-7-12-10/h2-7H,1H3
• InChIKey: VKPVBCSBGBAMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-1,3-oxazole
• IUPAC Traditional name: 5-(4-methylphenyl)-1,3-oxazole
• Synonyms: 4-(1,3-Oxazol-5-yl)toluene; 5-(4-Methylphenyl)-1,3-oxazole

Database IDs

• CAS Number: 143659-19-2
• MDL Number: MFCD00085134
• PubChem SID: 162073050
• PubChem CID: 2739179

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9957786
• LogD (pH = 7.4): 1.995785
• Log P: 1.9957851
• Molar Refractivity: 46.8223 cm^3
• Polarizability: 19.060354 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-67°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%