5-(bromomethyl)-3-(4-bromophenyl)-1,2-oxazole

• ChemBase ID: 810895
• Molecular Formular: C10H7Br2NO
• Molecular Mass: 316.97668
• Monoisotopic Mass: 314.88943785
• SMILES: o1nc(cc1CBr)c1ccc(cc1)Br
• Canonical SMILES: BrCc1onc(c1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H7Br2NO/c11-6-9-5-10(13-14-9)7-1-3-8(12)4-2-7/h1-5H,6H2
• InChIKey: SLWCENOBHUXOFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-3-(4-bromophenyl)-1,2-oxazole
• IUPAC Traditional name: 5-(bromomethyl)-3-(4-bromophenyl)-1,2-oxazole
• Synonyms: 5-BROMOMETHYL-3-(4-BROMO-PHENYL)-ISOXAZOLE

Database IDs

• CAS Number: 5300-99-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8323576
• LogD (pH = 7.4): 3.832358
• Log P: 3.8323581
• Molar Refractivity: 62.6149 cm^3
• Polarizability: 24.695166 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%