4-bromo-3-ethoxy-5-methyl-1,2-oxazole

• ChemBase ID: 798754
• Molecular Formular: C6H8BrNO2
• Molecular Mass: 206.03722
• Monoisotopic Mass: 204.9738405
• SMILES: o1nc(c(c1C)Br)OCC
• Canonical SMILES: CCOc1noc(c1Br)C
• InChI: InChI=1S/C6H8BrNO2/c1-3-9-6-5(7)4(2)10-8-6/h3H2,1-2H3
• InChIKey: WYGNIHJIFAZCBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-ethoxy-5-methyl-1,2-oxazole
• IUPAC Traditional name: 4-bromo-3-ethoxy-5-methyl-1,2-oxazole
• Synonyms: 4-bromo-3-ethoxy-5-methylisoxazole

Database IDs

• CAS Number: 169310-98-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0996993
• LogD (pH = 7.4): 2.0996995
• Log P: 2.0996995
• Molar Refractivity: 41.7978 cm^3
• Polarizability: 15.521517 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%