1-(2,4-dibromophenyl)ethan-1-one

• ChemBase ID: 289387
• Molecular Formular: C8H6Br2O
• Molecular Mass: 277.94064
• Monoisotopic Mass: 275.87853881
• SMILES: CC(=O)c1ccc(Br)cc1Br
• Canonical SMILES: Brc1ccc(c(c1)Br)C(=O)C
• InChI: InChI=1S/C8H6Br2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-4H,1H3
• InChIKey: PFNFQYGPUFVXPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dibromophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dibromophenyl)ethanone
• Synonyms: 1-(2,4-Dibromophenyl)ethanone

Database IDs

• CAS Number: 33243-33-3
• MDL Number: MFCD00152057
• PubChem SID: 180674918
• PubChem CID: 2303036

CALCULATED PROPERTIES

• Acid pKa: 15.647701
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0683985
• LogD (pH = 7.4): 3.0683985
• Log P: 3.0683985
• Molar Refractivity: 51.7064 cm^3
• Polarizability: 19.92905 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%