1-[4-bromo(2H4)phenyl]ethan-1-one

• ChemBase ID: 162726
• Molecular Formular: C8H7BrO
• Molecular Mass: 199.04458
• Monoisotopic Mass: 197.96802684
• SMILES: c1c(ccc(c1)C(=O)C)Br
• Canonical SMILES: CC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C8H7BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
• InChIKey: WYECURVXVYPVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-bromo(^2H₄)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-bromo(^2H₄)phenyl]ethanone
• Synonyms: 1-(4-Bromophenyl)ethanone-d4; p-Bromoacetophenone-d4; 1-(p-Bromophenyl)ethanone-d4; 1-Acetyl-4-bromobenzene-d4; 1-Bromo-4-acetylbenzene-d4; 4-Acetyl-1-bromobenzene-d4; 4-Acetylbromobenzene-d4; 4-Acetylphenyl-d4 Bromide; 4-Bromobenzene-d4 Methyl Ketone; 4-Bromohypnone-d4; 4-Bromophenyl-d4 Methyl Ketone; 4'-Bromoacetophenone-d4

Database IDs

• CAS Number: 343942-02-9
• PubChem SID: 162256861
• PubChem CID: 12236425

CALCULATED PROPERTIES

• Acid pKa: 16.05933
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.299646
• LogD (pH = 7.4): 2.299646
• Log P: 2.299646
• Molar Refractivity: 44.0836 cm^3
• Polarizability: 16.878143 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Beige Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B679062

Labelled 4’-Bromoacetophenone (B679060). Possess activity against positive phototaxis of Chlamydomonas cells.A fundamental starting material for organic synthesis.

REFERENCES

• Evans, S., et al.: Chem. Biol. Drug. Des., 75, 333 (2010)
• Rajabi, L., et al.: Lett Appl Microbiol., 40, 212 (2010)