2-bromo-4-(propan-2-yl)-1,3-oxazole

• ChemBase ID: 813737
• Molecular Formular: C6H8BrNO
• Molecular Mass: 190.03782
• Monoisotopic Mass: 188.97892588
• SMILES: o1c(nc(c1)C(C)C)Br
• Canonical SMILES: CC(c1coc(n1)Br)C
• InChI: InChI=1S/C6H8BrNO/c1-4(2)5-3-9-6(7)8-5/h3-4H,1-2H3
• InChIKey: LMMYCPVEEHKMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(propan-2-yl)-1,3-oxazole
• IUPAC Traditional name: 2-bromo-4-isopropyl-1,3-oxazole
• Synonyms: 2-bromo-4-isopropyloxazole

Database IDs

• CAS Number: 1060816-18-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3540967
• LogD (pH = 7.4): 2.3540967
• Log P: 2.3540967
• Molar Refractivity: 38.1851 cm^3
• Polarizability: 14.839768 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%