4-(4-ethylphenyl)-1,3-oxazole

• ChemBase ID: 797384
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: o1cnc(c1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1cocn1
• InChI: InChI=1S/C11H11NO/c1-2-9-3-5-10(6-4-9)11-7-13-8-12-11/h3-8H,2H2,1H3
• InChIKey: DQBWKFGHEULUPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylphenyl)-1,3-oxazole
• IUPAC Traditional name: 4-(4-ethylphenyl)-1,3-oxazole
• Synonyms: 4-(4-Ethylphenyl)oxazole

Database IDs

• CAS Number: 54289-72-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9062026
• LogD (pH = 7.4): 2.906203
• Log P: 2.906203
• Molar Refractivity: 51.1738 cm^3
• Polarizability: 20.904161 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%