2,2-dibromo-1-(2,4,6-trimethylphenyl)ethan-1-one

• ChemBase ID: 85103
• Molecular Formular: C11H12Br2O
• Molecular Mass: 320.02038
• Monoisotopic Mass: 317.925489
• SMILES: O=C(c1c(cc(cc1C)C)C)C(Br)Br
• Canonical SMILES: Cc1cc(C)c(c(c1)C)C(=O)C(Br)Br
• InChI: InChI=1S/C11H12Br2O/c1-6-4-7(2)9(8(3)5-6)10(14)11(12)13/h4-5,11H,1-3H3
• InChIKey: JBCPUOWQEWCGKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dibromo-1-(2,4,6-trimethylphenyl)ethan-1-one
• IUPAC Traditional name: 2,2-dibromo-1-(2,4,6-trimethylphenyl)ethanone
• Synonyms: 2,2-dibromo-1-mesitylethan-1-one

Database IDs

• MDL Number: MFCD00276653
• PubChem SID: 162072219
• PubChem CID: 2795127

CALCULATED PROPERTIES

• Acid pKa: 15.161002
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8278005
• LogD (pH = 7.4): 3.8278005
• Log P: 3.8278005
• Molar Refractivity: 67.1934 cm^3
• Polarizability: 24.937916 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true