7-bromo-1,2-benzoxazole

• ChemBase ID: 285178
• Molecular Formular: C7H4BrNO
• Molecular Mass: 198.01676
• Monoisotopic Mass: 196.94762575
• SMILES: c12oncc1cccc2Br
• Canonical SMILES: Brc1cccc2c1onc2
• InChI: InChI=1S/C7H4BrNO/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H
• InChIKey: VPBZAQSRLLWRSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,2-benzoxazole
• IUPAC Traditional name: 7-bromo-1,2-benzoxazole
• Synonyms: 7-bromo-1,2-benzoxazole

Database IDs

• MDL Number: MFCD11520894
• PubChem SID: 180670709
• PubChem CID: 55274444

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1254215
• LogD (pH = 7.4): 2.1254218
• Log P: 2.1254218
• Molar Refractivity: 41.4505 cm^3
• Polarizability: 16.62688 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.484

Product Information

• Purity: 95%