1,4-dibromo-3-hydroxy-3-(4-methylphenyl)butan-2-one

• ChemBase ID: 83310
• Molecular Formular: C11H12Br2O2
• Molecular Mass: 336.01978
• Monoisotopic Mass: 333.92040362
• SMILES: O=C(C(c1ccc(cc1)C)(O)CBr)CBr
• Canonical SMILES: BrCC(c1ccc(cc1)C)(C(=O)CBr)O
• InChI: InChI=1S/C11H12Br2O2/c1-8-2-4-9(5-3-8)11(15,7-13)10(14)6-12/h2-5,15H,6-7H2,1H3
• InChIKey: XIYIOFGVQCXODA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromo-3-hydroxy-3-(4-methylphenyl)butan-2-one
• IUPAC Traditional name: 1,4-dibromo-3-hydroxy-3-(4-methylphenyl)butan-2-one
• Synonyms: 1,4-dibromo-3-hydroxy-3-(4-methylphenyl)butan-2-one

Database IDs

• MDL Number: MFCD00099067
• PubChem SID: 162070429
• PubChem CID: 2780058

CALCULATED PROPERTIES

• Acid pKa: 11.712362
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3876643
• LogD (pH = 7.4): 3.3876436
• Log P: 3.3876646
• Molar Refractivity: 67.3243 cm^3
• Polarizability: 25.790947 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true