2-bromo-1-[5-(2,4-dichlorophenyl)furan-2-yl]ethan-1-one

• ChemBase ID: 81367
• Molecular Formular: C12H7BrCl2O2
• Molecular Mass: 333.99278
• Monoisotopic Mass: 331.90064682
• SMILES: o1c(ccc1C(=O)CBr)c1ccc(cc1Cl)Cl
• Canonical SMILES: BrCC(=O)c1ccc(o1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H7BrCl2O2/c13-6-10(16)12-4-3-11(17-12)8-2-1-7(14)5-9(8)15/h1-5H,6H2
• InChIKey: OYYLOECUCLSOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[5-(2,4-dichlorophenyl)furan-2-yl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[5-(2,4-dichlorophenyl)furan-2-yl]ethanone
• Synonyms: 2-bromo-1-[5-(2,4-dichlorophenyl)-2-furyl]ethan-1-one

Database IDs

• MDL Number: MFCD00099660
• PubChem SID: 162068486
• PubChem CID: 1478588

CALCULATED PROPERTIES

• Acid pKa: 13.8405485
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.089295
• LogD (pH = 7.4): 4.089295
• Log P: 4.089295
• Molar Refractivity: 71.2117 cm^3
• Polarizability: 28.421661 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true