Description

1-Bromo-3-(1,1,2,2-tetrafluoroethoxy)benzene (CAS No. 527751-45-7) is a high-purity fluorinated aromatic compound with the molecular formula C₈H₅BrF₄O. This specialized chemical features a benzene ring substituted with a bromine atom and a 1,1,2,2-tetrafluoroethoxy group, making it a valuable intermediate in advanced organic synthesis and pharmaceutical research. Its unique structural properties, including electron-withdrawing fluorine substituents, enhance reactivity in cross-coupling reactions and nucleophilic substitutions. Ideal for researchers in medicinal chemistry, material science, and agrochemical development, this compound is supplied with comprehensive analytical data (GC/MS, NMR, HPLC) to ensure quality and consistency. Store under inert conditions to maintain stability.

Properties

• CAS Number: 527751-45-7
• Complexity: 188
• IUPAC Name: 1-bromo-3-(1,1,2,2-tetrafluoroethoxy)benzene
• InChI: InChI=1S/C8H5BrF4O/c9-5-2-1-3-6(4-5)14-8(12,13)7(10)11/h1-4,7H
• InChI Key: ALQQXORYKLCHJY-UHFFFAOYSA-N
• Exact Mass: 271.94599
• Molecular Formula: C8H5BrF4O
• Molecular Weight: 273.02
• SMILES: C1=CC(=CC(=C1)Br)OC(C(F)F)(F)F
• Topological: 9.2
• Monoisotopic Mass: 271.94599
• Synonyms: 1-bromo-3-(1,1,2,2-tetrafluoroethoxy)benzene, 527751-45-7, DTXSID60381009, DTXCID40332034, 975-581-5, 1-Bromo-3-(1,1,2,2-tetrafluoroethoxy)-benzene, 3-(1,1,2,2-Tetrafluoroethoxy)bromobenzene, MFCD03094377, SCHEMBL1617892, SCHEMBL27224552, ALQQXORYKLCHJY-UHFFFAOYSA-N, AKOS005064035, AT23344, PS-7267, SB85586, 3-(1,1,2,2-Tetrafluuoroethoxy)bromobenzene, EN300-7365716, Benzene, 1-bromo-3-(1,1,2,2-tetrafluoroethoxy)-

Application

1-Bromo-3-(1,1,2,2-tetrafluoroethoxy)benzene is widely used as a key building block in the synthesis of fluorinated pharmaceuticals and liquid crystals. Its tetrafluoroethoxy group imparts enhanced metabolic stability and lipophilicity to drug candidates, making it valuable in medicinal chemistry. The compound also serves as a precursor in the development of specialty polymers and agrochemicals. Researchers leverage its reactivity in Pd-catalyzed cross-coupling reactions to construct complex aromatic systems.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• 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

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• STOT SE 3 (100%)

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