1-(1-benzofuran-3-yl)-2-bromoethan-1-one

• ChemBase ID: 80766
• Molecular Formular: C10H7BrO2
• Molecular Mass: 239.06538
• Monoisotopic Mass: 237.96294146
• SMILES: o1cc(c2c1cccc2)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1coc2c1cccc2
• InChI: InChI=1S/C10H7BrO2/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-4,6H,5H2
• InChIKey: WVHFTONHSRLBGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-3-yl)-2-bromoethan-1-one
• IUPAC Traditional name: 1-(1-benzofuran-3-yl)-2-bromoethanone
• Synonyms: 1-(1-benzofuran-3-yl)-2-bromo-1-ethanone; 1-(Benzofuran-3-yl)-2-bromoethan-1-one

Database IDs

• CAS Number: 187657-92-7
• MDL Number: MFCD03407369
• PubChem SID: 162067886
• PubChem CID: 2776580

CALCULATED PROPERTIES

• Acid pKa: 14.410499
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4128559
• LogD (pH = 7.4): 2.4128559
• Log P: 2.4128559
• Molar Refractivity: 53.0386 cm^3
• Polarizability: 21.111277 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-138°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%