5-bromo-2-(chloromethyl)-1-benzofuran

• ChemBase ID: 77186
• Molecular Formular: C9H6BrClO
• Molecular Mass: 245.50034
• Monoisotopic Mass: 243.92905449
• SMILES: o1c(cc2c1ccc(c2)Br)CCl
• Canonical SMILES: ClCc1cc2c(o1)ccc(c2)Br
• InChI: InChI=1S/C9H6BrClO/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4H,5H2
• InChIKey: IGVKTJSZEQNSNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(chloromethyl)-1-benzofuran
• IUPAC Traditional name: 5-bromo-2-(chloromethyl)-1-benzofuran
• Synonyms: 5-Bromo-2-chloromethylbenzofuran; 5-Bromo-2-(chloromethyl)-1-benzofuran; 5-Bromo-2-(chloromethyl)benzo[b]furan

Database IDs

• CAS Number: 38220-78-9
• MDL Number: MFCD06200895
• PubChem SID: 162042060
• PubChem CID: 2795539

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.408365
• LogD (pH = 7.4): 3.408365
• Log P: 3.408365
• Molar Refractivity: 52.2663 cm^3
• Polarizability: 21.14728 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%