3,5-dibromo-1-benzofuran

• ChemBase ID: 74287
• Molecular Formular: C8H4Br2O
• Molecular Mass: 275.92476
• Monoisotopic Mass: 273.86288875
• SMILES: o1cc(c2cc(ccc12)Br)Br
• Canonical SMILES: Brc1ccc2c(c1)c(Br)co2
• InChI: InChI=1S/C8H4Br2O/c9-5-1-2-8-6(3-5)7(10)4-11-8/h1-4H
• InChIKey: FWNOZAIGDLGBGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-1-benzofuran
• IUPAC Traditional name: 3,5-dibromo-1-benzofuran
• Synonyms: 3,5-Dibromo-1-benzofuran; 3,5-Dibromobenzo[b]furan

Database IDs

• CAS Number: 99660-97-6
• MDL Number: MFCD06659085
• PubChem SID: 162039206
• PubChem CID: 2795572

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6698744
• LogD (pH = 7.4): 3.6698744
• Log P: 3.6698744
• Molar Refractivity: 50.1447 cm^3
• Polarizability: 20.441614 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-77°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%