4-bromo-2-(chloromethyl)-1,3-benzoxazole

• ChemBase ID: 804353
• Molecular Formular: C8H5BrClNO
• Molecular Mass: 246.4884
• Monoisotopic Mass: 244.92430347
• SMILES: c12oc(nc1c(ccc2)Br)CCl
• Canonical SMILES: ClCc1oc2c(n1)c(Br)ccc2
• InChI: InChI=1S/C8H5BrClNO/c9-5-2-1-3-6-8(5)11-7(4-10)12-6/h1-3H,4H2
• InChIKey: BCXXWXHREXGWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(chloromethyl)-1,3-benzoxazole
• IUPAC Traditional name: 4-bromo-2-(chloromethyl)-1,3-benzoxazole
• Synonyms: 4-BROMO-2-(CHLOROMETHYL)-1,3-BENZOXAZOLE

Database IDs

• CAS Number: 944903-32-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7490265
• LogD (pH = 7.4): 2.7490265
• Log P: 2.7490265
• Molar Refractivity: 49.5398 cm^3
• Polarizability: 20.353653 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%