3-(2-bromophenyl)-1,2-oxazole-5-carbaldehyde

• ChemBase ID: 810914
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: o1nc(cc1C=O)c1c(cccc1)Br
• Canonical SMILES: O=Cc1onc(c1)c1ccccc1Br
• InChI: InChI=1S/C10H6BrNO2/c11-9-4-2-1-3-8(9)10-5-7(6-13)14-12-10/h1-6H
• InChIKey: MVRUSNXIULISNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenyl)-1,2-oxazole-5-carbaldehyde
• IUPAC Traditional name: 3-(2-bromophenyl)-1,2-oxazole-5-carbaldehyde
• Synonyms: 3-(2-BROMO-PHENYL)-ISOXAZOLE-5-CARBALDEHYDE

Database IDs

• CAS Number: 869496-61-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7721229
• LogD (pH = 7.4): 2.772123
• Log P: 2.772123
• Molar Refractivity: 56.3485 cm^3
• Polarizability: 21.95675 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%