3-bromo-5-chloro-1-benzofuran

• ChemBase ID: 814540
• Molecular Formular: C8H4BrClO
• Molecular Mass: 231.47376
• Monoisotopic Mass: 229.91340443
• SMILES: o1cc(c2cc(ccc12)Cl)Br
• Canonical SMILES: Clc1ccc2c(c1)c(Br)co2
• InChI: InChI=1S/C8H4BrClO/c9-7-4-11-8-2-1-5(10)3-6(7)8/h1-4H
• InChIKey: COGXMMSJMPDDBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chloro-1-benzofuran
• IUPAC Traditional name: 3-bromo-5-chloro-1-benzofuran
• Synonyms: 3-bromo-5-chlorobenzofuran

Database IDs

• CAS Number: 36739-99-8

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5051665
• LogD (pH = 7.4): 3.5051665
• Log P: 3.5051665
• Molar Refractivity: 47.3267 cm^3
• Polarizability: 19.387823 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%