4-bromo-1,3-oxazole

• ChemBase ID: 801231
• Molecular Formular: C3H2BrNO
• Molecular Mass: 147.95808
• Monoisotopic Mass: 146.93197569
• SMILES: o1cnc(c1)Br
• Canonical SMILES: Brc1cocn1
• InChI: InChI=1S/C3H2BrNO/c4-3-1-6-2-5-3/h1-2H
• InChIKey: FECNEVFIYVUTEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,3-oxazole
• IUPAC Traditional name: 4-bromo-1,3-oxazole
• Synonyms: 4-BROMO-1,3-OXAZOLE

Database IDs

• CAS Number: 1240598-57-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8894118
• LogD (pH = 7.4): 0.88941187
• Log P: 0.88941187
• Molar Refractivity: 25.2324 cm^3
• Polarizability: 9.52729 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%