2-(3-bromophenyl)-1,3-oxazole-4-carbaldehyde

• ChemBase ID: 810973
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: o1c(nc(c1)C=O)c1cc(ccc1)Br
• Canonical SMILES: O=Cc1coc(n1)c1cccc(c1)Br
• InChI: InChI=1S/C10H6BrNO2/c11-8-3-1-2-7(4-8)10-12-9(5-13)6-14-10/h1-6H
• InChIKey: ZEOOGBFQVOYRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-1,3-oxazole-4-carbaldehyde
• IUPAC Traditional name: 2-(3-bromophenyl)-1,3-oxazole-4-carbaldehyde
• Synonyms: 2-(3-BROMO-PHENYL)-OXAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 885273-03-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0957055
• LogD (pH = 7.4): 3.0957055
• Log P: 3.0957055
• Molar Refractivity: 65.6906 cm^3
• Polarizability: 21.328753 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%