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

• ChemBase ID: 806274
• Molecular Formular: C8H4BrNO2
• Molecular Mass: 226.02686
• Monoisotopic Mass: 224.94254037
• SMILES: c12oc(nc1c(ccc2)Br)C=O
• Canonical SMILES: O=Cc1oc2c(n1)c(Br)ccc2
• InChI: InChI=1S/C8H4BrNO2/c9-5-2-1-3-6-8(5)10-7(4-11)12-6/h1-4H
• InChIKey: ITOQKHSXCXNZJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,3-benzoxazole-2-carbaldehyde
• IUPAC Traditional name: 4-bromo-1,3-benzoxazole-2-carbaldehyde
• Synonyms: 4-BROMO-BENZOOXAZOLE-2-CARBALDEHYDE

Database IDs

• CAS Number: 944898-97-9

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: 18.594051 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%