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

• ChemBase ID: 798463
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: c12oc(nc1cc(cc2)C)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)c1ccccc1
• InChI: InChI=1S/C14H11NO/c1-10-7-8-13-12(9-10)15-14(16-13)11-5-3-2-4-6-11/h2-9H,1H3
• InChIKey: RDBLNMQDEWOUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenyl-1,3-benzoxazole
• IUPAC Traditional name: 5-methyl-2-phenyl-1,3-benzoxazole
• Synonyms: 5-methyl-2-phenylbenzoxazole

Database IDs

• CAS Number: 7420-86-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.858052
• LogD (pH = 7.4): 3.858057
• Log P: 3.858057
• Molar Refractivity: 72.8659 cm^3
• Polarizability: 25.967749 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%