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

• ChemBase ID: 802733
• Molecular Formular: C7H3BrClNO
• Molecular Mass: 232.46182
• Monoisotopic Mass: 230.9086534
• SMILES: c12oc(nc1ccc(c2)Br)Cl
• Canonical SMILES: Brc1ccc2c(c1)oc(n2)Cl
• InChI: InChI=1S/C7H3BrClNO/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H
• InChIKey: TVBDKNYVNBZWNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-chloro-1,3-benzoxazole
• IUPAC Traditional name: 6-bromo-2-chloro-1,3-benzoxazole
• Synonyms: 6-BROMO-2-CHLORO-1,3-BENZOXAZOLE

Database IDs

• CAS Number: 1260643-15-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0026324
• LogD (pH = 7.4): 3.0026324
• Log P: 3.0026324
• Molar Refractivity: 45.3718 cm^3
• Polarizability: 18.723522 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%