2-methyl-6-phenyl-1,3-benzoxazole

• ChemBase ID: 798457
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: c12oc(nc1ccc(c2)c1ccccc1)C
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)c1ccccc1
• InChI: InChI=1S/C14H11NO/c1-10-15-13-8-7-12(9-14(13)16-10)11-5-3-2-4-6-11/h2-9H,1H3
• InChIKey: OZMVIYVBZSEPDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-phenyl-1,3-benzoxazole
• IUPAC Traditional name: 2-methyl-6-phenyl-1,3-benzoxazole
• Synonyms: 2-methyl-6-phenylbenzoxazole

Database IDs

• CAS Number: 61309-99-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.090143
• LogD (pH = 7.4): 3.0901554
• Log P: 3.0901556
• Molar Refractivity: 62.3 cm^3
• Polarizability: 26.685429 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%