2-bromo-1-[5-(2,4,6-trichlorophenyl)furan-2-yl]ethan-1-one

• ChemBase ID: 81368
• Molecular Formular: C12H6BrCl3O2
• Molecular Mass: 368.43784
• Monoisotopic Mass: 365.86167447
• SMILES: o1c(ccc1C(=O)CBr)c1c(cc(cc1Cl)Cl)Cl
• Canonical SMILES: BrCC(=O)c1ccc(o1)c1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C12H6BrCl3O2/c13-5-9(17)10-1-2-11(18-10)12-7(15)3-6(14)4-8(12)16/h1-4H,5H2
• InChIKey: XJLBRMMTMYHKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[5-(2,4,6-trichlorophenyl)furan-2-yl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[5-(2,4,6-trichlorophenyl)furan-2-yl]ethanone
• Synonyms: 2-bromo-1-[5-(2,4,6-trichlorophenyl)-2-furyl]ethan-1-one

Database IDs

• MDL Number: MFCD00099649
• PubChem SID: 162068487
• PubChem CID: 2777242

CALCULATED PROPERTIES

• Acid pKa: 13.786539
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6933393
• LogD (pH = 7.4): 4.6933393
• Log P: 4.6933393
• Molar Refractivity: 76.0165 cm^3
• Polarizability: 30.410034 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true