6-bromo-1,3-benzoxazole

• ChemBase ID: 67701
• Molecular Formular: C7H4BrNO
• Molecular Mass: 198.01676
• Monoisotopic Mass: 196.94762575
• SMILES: o1cnc2c1cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)ocn2
• InChI: InChI=1S/C7H4BrNO/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H
• InChIKey: YXVFVHLEIBLKCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,3-benzoxazole
• IUPAC Traditional name: 6-bromo-1,3-benzoxazole
• Synonyms: 6-Bromobenzo[d]oxazole; 6-Bromo-benzooxazole; 6-BROMOBENZOXAZOLE

Database IDs

• CAS Number: 375369-14-56; 375369-14-5
• MDL Number: MFCD03092891
• PubChem SID: 162033436
• PubChem CID: 17902800

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0886164
• LogD (pH = 7.4): 2.088618
• Log P: 2.088618
• Molar Refractivity: 40.3459 cm^3
• Polarizability: 16.611088 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%; 98%