3-bromo-2-(1-methoxybutyl)-1-benzofuran

• ChemBase ID: 162937
• Molecular Formular: C13H15BrO2
• Molecular Mass: 283.161
• Monoisotopic Mass: 282.02554172
• SMILES: c1cccc2c1c(c(o2)C(CCC)OC)Br
• Canonical SMILES: CCCC(c1oc2c(c1Br)cccc2)OC
• InChI: InChI=1S/C13H15BrO2/c1-3-6-11(15-2)13-12(14)9-7-4-5-8-10(9)16-13/h4-5,7-8,11H,3,6H2,1-2H3
• InChIKey: XSQSNQSOZHAHBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-(1-methoxybutyl)-1-benzofuran
• IUPAC Traditional name: 3-bromo-2-(1-methoxybutyl)-1-benzofuran
• Synonyms: 3-Bromo-2-(1-methoxybutyl)benzofuran

Database IDs

• PubChem SID: 162257072
• PubChem CID: 71314253

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.080566
• LogD (pH = 7.4): 4.080566
• Log P: 4.080566
• Molar Refractivity: 67.5103 cm^3
• Polarizability: 27.30717 Å^3
• Polar Surface Area: 22.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - B684765

Intermediate in the preparation of 1-Methoxy Amiodarone, an Amiodarone (A632950) impurity.