Description

1-Bromo-3,5-difluorobenzene (CAS No. 461-91-6) is a high-purity halogenated aromatic compound with the molecular formula C₆H₃BrF₂. This specialized chemical is widely utilized in organic synthesis, pharmaceutical intermediates, and material science research due to its unique reactivity as a bromo- and difluoro-substituted benzene derivative. The compound is supplied as a clear, colorless to pale yellow liquid with a characteristic aromatic odor, packaged under inert gas to ensure stability. With a purity of ≥98% (GC), it is ideal for cross-coupling reactions (e.g., Suzuki, Stille) and nucleophilic substitutions. Proper storage at 2-8°C in a tightly sealed container is recommended to prevent degradation. Hazard statements apply (H315, H319, H335).

Properties

• CAS Number: 461-91-6
• Complexity: 87.1
• IUPAC Name: 1-bromo-3,5-difluoro-benzene
• InChI: InChI=1S/C6H3BrF2/c7-4-1-5(8)3-6(9)2-4/h1-3H
• InChI Key: JHLKSIOJYMGSMB-UHFFFAOYSA-N
• Exact Mass: 191.93862
• Molecular Formula: C6H3BrF2
• Molecular Weight: 192.99
• SMILES: C1=C(C=C(C=C1F)Br)F
• Monoisotopic Mass: 191.93862
• Physical Description: Liquid;
• Synonyms: 1-Bromo-3,5-difluorobenzene, 461-96-1, DTXSID90196724, EC 416-710-2, DTXCID30119215, 416-710-2, 3,5-difluorobromobenzene, 461-91-6, 1-bromo-3,5-difluoro-benzene, Benzene, 1-bromo-3,5-difluoro-, MFCD00010305, 5-bromo-1,3-difluorobenzene, 1-Bromo-3,5-difluoro benzene, 3,5-difluoro bromobenzene, 3,5-difluoro-bromobenzene, 1,3-Difluoro-5-bromobenzene; 1-Bromo-3,5-difluorobenzene; 3,5-Difluoro-1-bromobenzene; 3,5-Difluorobromobenzene; 3,5-Difluorophenyl Bromide; 5-Bromo-1,3-difluorobenzene, 3,5-Difluorobromobenzen, bromo-3,5-difluorobenzene, 3,5-difluorophenyl bromide, 1-bromo3,5-difluorobenzene, 1-bromo-3,5-diflorobenzene, 1-bromo-3,5-difluorobenzen, 1-bromo-3,5-diflurobenzene, 1,3-difluoro-5-bromobenzene, 3,5-difluoro-1-bromobenzene, 1-Bromo 3,5-difluorobenzene, SCHEMBL145942, SCHEMBL146842, SCHEMBL504770, 1-Bromo -3,5-difluorobenzene, TLU63289ZZ, BCP25851, SBB091518, 1-Bromo-3,5-difluorobenzene, 98%, 1-Bromo-3 pound not5-difluorobenzene, AKOS000121085, AC-9666, CS-W001124, AC-13836, AS-11628, DB-022054, B1764, NS00009520, ST50405331, EN300-23994, InChI=1/C6H3BrF2/c7-4-1-5(8)3-6(9)2-4/h1-3

Application

1-Bromo-3,5-difluorobenzene serves as a key building block in the synthesis of agrochemicals, liquid crystals, and pharmaceutical active ingredients. Its electron-deficient aromatic ring facilitates regioselective functionalization in palladium-catalyzed coupling reactions. Researchers also employ it to introduce fluorine motifs into organic frameworks for metabolic stability studies. The compound is particularly valuable in designing PET radiotracers and OLED materials.

Safety and Hazards

GHS Hazard Statements

• H226: Flammable liquid and vapor [Warning Flammable liquids]
• H302: Harmful if swallowed [Warning Acute toxicity, oral]
• H315: Causes skin irritation [Warning Skin corrosion/irritation]
• H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
• H373: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
• H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Precautionary Statements

• P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P303+P361+P353, P319, P321, P330, P332+P317, P333+P317, P362+P364, P370+P378, P391, P403+P235, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (100%)
• Acute Tox. 4 (97.8%)
• Skin Irrit. 2 (97.8%)
• Skin Sens. 1 (97.8%)
• STOT RE 2 (95.6%)
• Aquatic Acute 1 (95.6%)
• Aquatic Chronic 1 (95.6%)

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