6-bromo-1,3-benzoxazole-2-carbaldehyde

• ChemBase ID: 804530
• Molecular Formular: C8H4BrNO2
• Molecular Mass: 226.02686
• Monoisotopic Mass: 224.94254037
• SMILES: c12oc(nc1ccc(c2)Br)C=O
• Canonical SMILES: O=Cc1nc2c(o1)cc(cc2)Br
• InChI: InChI=1S/C8H4BrNO2/c9-5-1-2-6-7(3-5)12-8(4-11)10-6/h1-4H
• InChIKey: AYXWVVLNNYYVJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,3-benzoxazole-2-carbaldehyde
• IUPAC Traditional name: 6-bromo-1,3-benzoxazole-2-carbaldehyde
• Synonyms: 6-BROMO-BENZOOXAZOLE-2-CARBALDEHYDE

Database IDs

• CAS Number: 944898-79-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.467358
• LogD (pH = 7.4): 2.467358
• Log P: 2.467358
• Molar Refractivity: 46.3939 cm^3
• Polarizability: 18.585962 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%