5-bromo-1,2-benzoxazole

• ChemBase ID: 66977
• Molecular Formular: C7H4BrNO
• Molecular Mass: 198.01676
• Monoisotopic Mass: 196.94762575
• SMILES: o1ncc2cc(ccc12)Br
• Canonical SMILES: Brc1ccc2c(c1)cno2
• InChI: InChI=1S/C7H4BrNO/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H
• InChIKey: XAGKLUNARLSYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2-benzoxazole
• IUPAC Traditional name: 5-bromo-1,2-benzoxazole
• Synonyms: 5-Bromobenzo[d]isoxazole; 5-Bromo-1,2-benzisoxazole

Database IDs

• CAS Number: 837392-65-1; 1060802-88-1
• MDL Number: MFCD06659644
• PubChem SID: 162032713
• PubChem CID: 12003029

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: 16.617155 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+%; 98%