4-bromo-2,3-dihydro-1-benzofuran

• ChemBase ID: 162833
• Molecular Formular: C8H7BrO
• Molecular Mass: 199.04458
• Monoisotopic Mass: 197.96802684
• SMILES: c1cc(c2c(c1)OCC2)Br
• Canonical SMILES: Brc1cccc2c1CCO2
• InChI: InChI=1S/C8H7BrO/c9-7-2-1-3-8-6(7)4-5-10-8/h1-3H,4-5H2
• InChIKey: FLJVEXCGBADRNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3-dihydro-1-benzofuran
• IUPAC Traditional name: 4-bromo-2,3-dihydro-1-benzofuran
• Synonyms: 4-Bromo-2,3-dihydrobenzofuran; 4-bromo-2,3-dihydro-1-benzofuran; 4-Bromo-2,3-dihydro-benzofuran

Database IDs

• CAS Number: 774220-36-9
• PubChem SID: 162256968
• PubChem CID: 53350366

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6242156
• LogD (pH = 7.4): 2.6242156
• Log P: 2.6242156
• Molar Refractivity: 43.4536 cm^3
• Polarizability: 16.695824 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - B683475

Benzofuran derivative used in the synthesis of melatonin receptor agonist and sodium hydrogen exchange compounds.

REFERENCES

• Deshpande, P.P. et al.: J. Indust. Microbiol. Biotech., 35, 901 (2008)