Description

1-(3-Bromo-2-fluorophenyl)ethan-1-one (CAS No. 161957-61-5) is a high-purity fluorinated aromatic ketone with the molecular formula C₈H₆BrFO. This compound is a valuable intermediate in organic synthesis, particularly in pharmaceutical and agrochemical research. Its unique structure, featuring both bromo and fluoro substituents on the phenyl ring, makes it a versatile building block for cross-coupling reactions, nucleophilic substitutions, and other functional group transformations. The product is supplied as a crystalline solid with ≥95% purity (HPLC), ensuring consistency for demanding applications. Proper storage under inert conditions at 2-8°C is recommended to maintain stability.

Properties

• CAS Number: 161957-61-5
• Complexity: 160
• IUPAC Name: 1-(3-bromo-2-fluoro-phenyl)ethanone
• InChI: InChI=1S/C8H6BrFO/c1-5(11)6-3-2-4-7(9)8(6)10/h2-4H,1H3
• InChI Key: GSLFYQYBXIVNLS-UHFFFAOYSA-N
• Exact Mass: 215.95861
• Molecular Formula: C8H6BrFO
• Molecular Weight: 217.03
• SMILES: CC(=O)C1=C(C(=CC=C1)Br)F
• Topological: 17.1
• Monoisotopic Mass: 215.95861
• Synonyms: 161957-61-5, 1-(3-bromo-2-fluorophenyl)ethanone, 1-(3-bromo-2-fluorophenyl)ethan-1-one, DTXSID70565737, DTXCID80516513, 813-808-0, 3′-Bromo-2′-Fluoroacetophenone, 1-(3-bromo-2-fluoro-phenyl)-ethanone, 3-Bromo-2-Fluoroacetophenone, Ethanone, 1-(3-bromo-2-fluorophenyl)-, MFCD09264507, 3/’-Bromo-2/’-Fluoroacetophenone, 2′-Fluoro-3′-bromoacetophenone, 1-(3-Bromo-2-fluoro-phenyl)ethanone, SCHEMBL1849109, GSLFYQYBXIVNLS-UHFFFAOYSA-N, BBL102634, CL8651, STL556437, AKOS005063609, AC-3616, CS-W021214, PB23641, PS-7923, SY018858, EN300-1910352, 3 inverted exclamation mark -Bromo-2 inverted exclamation mark -fluoroacetophenone

Application

1-(3-Bromo-2-fluorophenyl)ethan-1-one serves as a key precursor in the synthesis of biologically active molecules, particularly in drug discovery for CNS and oncology targets. Its halogenated aromatic system enables Suzuki-Miyaura and Buchwald-Hartwig coupling reactions to construct complex scaffolds. Researchers utilize this compound to develop fluorinated analogs of lead compounds for improved metabolic stability and membrane permeability in medicinal chemistry programs.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (66.7%)

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