2-bromo-1-(7-ethyl-1-benzofuran-2-yl)ethan-1-one

• ChemBase ID: 162736
• Molecular Formular: C12H11BrO2
• Molecular Mass: 267.11854
• Monoisotopic Mass: 265.99424159
• SMILES: c1(cccc2c1oc(c2)C(=O)CBr)CC
• Canonical SMILES: BrCC(=O)c1cc2c(o1)c(CC)ccc2
• InChI: InChI=1S/C12H11BrO2/c1-2-8-4-3-5-9-6-11(10(14)7-13)15-12(8)9/h3-6H,2,7H2,1H3
• InChIKey: GZVODMPZURRTSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(7-ethyl-1-benzofuran-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(7-ethyl-1-benzofuran-2-yl)ethanone
• Synonyms: 2-Bromo-1-(7-ethyl-2-benzofuranyl)ethanone; 2-Bromoacetyl-7-ethylbenzofuran

Database IDs

• CAS Number: 593266-85-4
• PubChem SID: 162256871
• PubChem CID: 11207867

CALCULATED PROPERTIES

• Acid pKa: 13.766477
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.290847
• LogD (pH = 7.4): 3.2908468
• Log P: 3.290847
• Molar Refractivity: 62.5583 cm^3
• Polarizability: 24.68772 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - B679270

Intermediate in the production of Bufuralol Hydrochloride