2-bromo-1-benzofuran

• ChemBase ID: 80537
• Molecular Formular: C8H5BrO
• Molecular Mass: 197.0287
• Monoisotopic Mass: 195.95237678
• SMILES: o1c(cc2c1cccc2)Br
• Canonical SMILES: Brc1cc2c(o1)cccc2
• InChI: InChI=1S/C8H5BrO/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5H
• InChIKey: RNEOFIVNTNLSEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-benzofuran
• IUPAC Traditional name: 2-bromo-1-benzofuran
• Synonyms: 2-Bromo-1-benzofuran; 2-Bromobenzo[b]furan; 2-bromo-1-benzofuran; 2-Bromobenzofuran

Database IDs

• CAS Number: 54008-77-4
• MDL Number: MFCD02681987
• PubChem SID: 162067657
• PubChem CID: 2776264

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6014774
• LogD (pH = 7.4): 2.6014774
• Log P: 2.6014774
• Molar Refractivity: 42.3039 cm^3
• Polarizability: 17.495674 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 210°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under inert gas

Product Information

• Purity: 95+%; 97%