5-bromo-1-benzofuran

• ChemBase ID: 68468
• Molecular Formular: C8H5BrO
• Molecular Mass: 197.0287
• Monoisotopic Mass: 195.95237678
• SMILES: o1ccc2c1ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)cco2
• InChI: InChI=1S/C8H5BrO/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H
• InChIKey: AYOVPQORFBWFNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-benzofuran
• IUPAC Traditional name: 5-bromo-1-benzofuran
• Synonyms: 5-Bromobenzofuran; 5-Bromobenzo[b]furan; 5-bromo-1-benzofuran; 5-Bromo-benzofuran

Database IDs

• CAS Number: 23145-07-5
• MDL Number: MFCD03407317
• PubChem SID: 162034199
• PubChem CID: 90015

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9011219
• LogD (pH = 7.4): 2.9011219
• Log P: 2.9011219
• Molar Refractivity: 42.5219 cm^3
• Polarizability: 17.424408 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%