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

• ChemBase ID: 813733
• Molecular Formular: C4H4BrNO
• Molecular Mass: 161.98466
• Monoisotopic Mass: 160.94762575
• SMILES: o1c(nc(c1)C)Br
• Canonical SMILES: Cc1coc(n1)Br
• InChI: InChI=1S/C4H4BrNO/c1-3-2-7-4(5)6-3/h2H,1H3
• InChIKey: YCGXOBCNNSFZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methyl-1,3-oxazole
• IUPAC Traditional name: 2-bromo-4-methyl-1,3-oxazole
• Synonyms: 2-bromo-4-methyloxazole

Database IDs

• CAS Number: 1060816-11-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1105745
• LogD (pH = 7.4): 1.1105745
• Log P: 1.1105745
• Molar Refractivity: 28.9837 cm^3
• Polarizability: 11.279932 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%