Description

2-Bromo-1-(3,4-difluorophenyl)ethan-1-one (CAS No. 40706-98-7) is a high-purity brominated difluorophenyl ketone derivative with the molecular formula C₈H₅BrF₂O. This compound is a versatile building block in organic synthesis, particularly in pharmaceutical and agrochemical research. Its unique structure, featuring both bromine and fluorine substituents, makes it an ideal intermediate for nucleophilic substitution reactions, cross-coupling reactions, and the synthesis of complex heterocycles. 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. Suitable for use in medicinal chemistry, material science, and as a precursor for fluorinated fine chemicals. Available in research quantities with optional custom packaging and purity specifications.

Properties

• CAS Number: 40706-98-7
• Complexity: 174
• IUPAC Name: 2-bromo-1-(3,4-difluorophenyl)ethanone
• InChI: InChI=1S/C8H5BrF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2
• InChI Key: BYIVWTZVICGYFS-UHFFFAOYSA-N
• Exact Mass: 233.94918
• Molecular Formula: C8H5BrF2O
• Molecular Weight: 235.02
• SMILES: C1=CC(=C(C=C1C(=O)CBr)F)F
• Topological: 17.1
• Monoisotopic Mass: 233.94918
• Synonyms: 40706-98-7, 2-bromo-1-(3,4-difluorophenyl)ethan-1-one, DTXSID00371787, DTXCID50322820, 670-822-8, 2-bromo-1-(3,4-difluorophenyl)ethanone, 3,4-difluorophenacyl bromide, 2-Bromo-3′,4′-difluoroacetophenone, MFCD00085010, 1-(3,4-difluorophenyl)-2-bromoethan-1-one, 3′,4′-difluorophenacyl bromide, Ethanone, 2-bromo-1-(3,4-difluorophenyl)-, SCHEMBL366866, BCP21017, 2-Bromo-3′,4′ difluoroacetophenone, SBB063566, AKOS000210992, PS-9970, 3,4-difluorophenacyl bromide, AldrichCPR, DB-015244, CS-0206457, ST51041456, A11206, 2-Bromo-3′,4′-difluoroacetophenone;3,4-Difluorophenacylbromide

Application

2-Bromo-1-(3,4-difluorophenyl)ethan-1-one serves as a key intermediate in the synthesis of fluorinated pharmaceutical compounds, particularly CNS-active agents and kinase inhibitors. Its reactive bromoacetyl group enables efficient derivatization for structure-activity relationship (SAR) studies. The difluorophenyl moiety enhances metabolic stability and bioavailability in drug candidates. Researchers also utilize this compound in material science for developing fluorinated liquid crystals and OLED materials. Its electrophilic properties make it valuable for constructing complex molecular architectures via palladium-catalyzed cross-coupling reactions.

Safety and Hazards

GHS Hazard Statements

• H314 (97.6%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

Precautionary Statements

• P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

Hazard Classes and Categories

• Skin Corr. 1B (97.6%)

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