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

• ChemBase ID: 42628
• Molecular Formular: C11H9BrO3
• Molecular Mass: 269.09136
• Monoisotopic Mass: 267.97350615
• SMILES: o1c(cc2c1c(cc(c2)OC)Br)C(=O)C
• Canonical SMILES: COc1cc(Br)c2c(c1)cc(o2)C(=O)C
• InChI: InChI=1S/C11H9BrO3/c1-6(13)10-4-7-3-8(14-2)5-9(12)11(7)15-10/h3-5H,1-2H3
• InChIKey: FHXKRWORVHLLEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 454473-82-6
• MDL Number: MFCD02082020
• PubChem SID: 162047391
• PubChem CID: 2764520

CALCULATED PROPERTIES

• Acid pKa: 14.251122
• 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: 23.769514 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125 °C; 123-125°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%