4-bromo-1,3-benzoxazole

• ChemBase ID: 88161
• Molecular Formular: C7H4BrNO
• Molecular Mass: 198.01676
• Monoisotopic Mass: 196.94762575
• SMILES: n1coc2c1c(ccc2)Br
• Canonical SMILES: Brc1cccc2c1nco2
• InChI: InChI=1S/C7H4BrNO/c8-5-2-1-3-6-7(5)9-4-10-6/h1-4H
• InChIKey: WFIQVHAZXAORPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,3-benzoxazole
• IUPAC Traditional name: 4-bromo-1,3-benzoxazole
• Synonyms: 4-Bromo-1,3-benzoxazole 98+%

Database IDs

• CAS Number: 217326-65-3
• MDL Number: MFCD08234620
• PubChem SID: 162075190
• PubChem CID: 21702275

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0886178
• LogD (pH = 7.4): 2.088618
• Log P: 2.088618
• Molar Refractivity: 40.3459 cm^3
• Polarizability: 16.619278 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-56°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive