3-bromo-1,2-benzoxazole

• ChemBase ID: 290098
• Molecular Formular: C7H4BrNO
• Molecular Mass: 198.01676
• Monoisotopic Mass: 196.94762575
• SMILES: Brc1noc2c1cccc2
• Canonical SMILES: Brc1noc2c1cccc2
• InChI: InChI=1S/C7H4BrNO/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H
• InChIKey: NCIYIIPYKCJIPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,2-benzoxazole
• IUPAC Traditional name: 3-bromo-1,2-benzoxazole
• Synonyms: 3-Bromobenzo[d]isoxazole

Database IDs

• CAS Number: 1263178-34-2
• PubChem SID: 180675629
• PubChem CID: 69245316

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3309438
• LogD (pH = 7.4): 2.3309438
• Log P: 2.3309438
• Molar Refractivity: 42.2927 cm^3
• Polarizability: 16.682367 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%