Description

Methyl 3-bromo-2,2-difluoropropanoate (CAS: 99953-33-0) is a high-purity fluorinated organic compound with the molecular formula C₄H₅BrF₂O₂. This specialty chemical is widely utilized in synthetic organic chemistry, pharmaceutical research, and material science due to its unique difluorinated and brominated ester structure. The compound is supplied as a clear, colorless to pale yellow liquid with >95% purity (GC), ensuring optimal performance in demanding applications. It is packaged under inert gas to maintain stability and stored at recommended temperatures to prevent degradation. Ideal for nucleophilic substitution reactions, cross-coupling reactions, and as a building block for complex fluorinated molecules, this reagent is a valuable asset for researchers and industrial chemists.

Properties

• CAS Number: 99953-33-0
• Complexity: 115
• IUPAC Name: methyl 3-bromo-2,2-difluoro-propanoate
• InChI: InChI=1S/C4H5BrF2O2/c1-9-3(8)4(6,7)2-5/h2H2,1H3
• InChI Key: ZHPUJTGFHOCWAD-UHFFFAOYSA-N
• Exact Mass: 201.94410
• Molecular Formula: C4H5BrF2O2
• Molecular Weight: 202.98
• SMILES: COC(=O)C(CBr)(F)F
• Topological: 26.3
• Monoisotopic Mass: 201.94410
• Synonyms: Methyl 3-bromo-2,2-difluoropropanoate, 99953-33-0, 971-518-0, Methyl 3 – broMo – 2,2 – difluoropropanoate, SCHEMBL21585916, ZHPUJTGFHOCWAD-UHFFFAOYSA-N, AT22612, DB-370787, CS-0214238

Application

Methyl 3-bromo-2,2-difluoropropanoate serves as a versatile intermediate in the synthesis of fluorinated pharmaceuticals, agrochemicals, and specialty materials. Its reactive bromine and ester groups enable facile incorporation into complex molecular architectures, particularly in medicinal chemistry for drug discovery. The difluoromethyl moiety enhances metabolic stability and bioavailability in bioactive compounds. This reagent is also employed in the development of fluorinated polymers and liquid crystals for advanced material applications.

Safety and Hazards

GHS Hazard Statements

• H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• STOT SE 3 (100%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.