1-(5-bromo-7-methoxy-1-benzofuran-2-yl)ethan-1-one

• ChemBase ID: 239979
• Molecular Formular: C11H9BrO3
• Molecular Mass: 269.09136
• Monoisotopic Mass: 267.97350615
• SMILES: o1c(cc2c1c(cc(c2)Br)OC)C(=O)C
• Canonical SMILES: COc1cc(Br)cc2c1oc(c2)C(=O)C
• InChI: InChI=1S/C11H9BrO3/c1-6(13)9-4-7-3-8(12)5-10(14-2)11(7)15-9/h3-5H,1-2H3
• InChIKey: FQQBNIWOOXIDEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-7-methoxy-1-benzofuran-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromo-7-methoxy-1-benzofuran-2-yl)ethanone
• Synonyms: 1-(5-bromo-7-methoxy-1-benzofuran-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD02102416
• PubChem SID: 164295889
• PubChem CID: 1491366

CALCULATED PROPERTIES

• Acid pKa: 14.410702
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2210991
• LogD (pH = 7.4): 2.2210991
• Log P: 2.2210991
• Molar Refractivity: 59.2654 cm^3
• Polarizability: 23.76596 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.192

Product Information

• Purity: 95%