Description

4-Bromo-1,3-benzodioxole (CAS No. 6698-13-1) is a high-purity brominated benzodioxole compound with the molecular formula C₇H₅BrO₂. This aromatic heterocyclic reagent is widely utilized in organic synthesis, pharmaceutical research, and material science due to its versatile reactivity as a building block. Our product is rigorously tested to ensure ≥98% purity (HPLC/GC) and is supplied as a clear to pale yellow liquid with excellent batch-to-batch consistency. Suitable for nucleophilic substitution reactions, coupling reactions, and as a precursor for more complex heterocyclic systems. Packaged under inert gas in amber glass bottles to ensure stability, with comprehensive analytical data (NMR, MS) available upon request.

Key Specifications:
– CAS: 6698-13-1
– Molecular Weight: 201.02 g/mol
– Boiling Point: 230-232°C
– Density: 1.68 g/cm³
– Storage: 2-8°C under inert atmosphere
– Hazard Codes: Xi (Irritant)

Properties

• CAS Number: 6698-13-1
• Complexity: 129
• IUPAC Name: 4-bromo-1,3-benzodioxole
• InChI: InChI=1S/C7H5BrO2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-3H,4H2
• InChI Key: VZPMQHSDFWAZHP-UHFFFAOYSA-N
• Exact Mass: 199.94729
• Molecular Formula: C7H5BrO2
• Molecular Weight: 201.02
• SMILES: C1OC2=C(O1)C(=CC=C2)Br
• Topological: 18.5
• Monoisotopic Mass: 199.94729
• Synonyms: 4-bromo-1,3-benzodioxole, 6698-13-1, DTXSID10379875, DTXCID10330901, 639-303-3, 4-BROMOBENZO[D][1,3]DIOXOLE, 4-bromo-2H-1,3-benzodioxole, MFCD02681890, 4-Bromo-1,3-dioxaindane, 4-Bromo-benzo[1,3]dioxole, 1,3-Benzodioxole, 4-bromo-, 2,3-Methylenedioxy-bromobenzene, 4-bromo-1,3-benzodioxol, methylene dioxy bromo-benzene, SCHEMBL263096, SCHEMBL943947, 1,3-benzodioxol-4-yl bromide, SCHEMBL3351629, VZPMQHSDFWAZHP-UHFFFAOYSA-N, 4-bromo-2H-benzo[d]1,3-dioxolene, SBB092702, AKOS015900041, CS-W022086, FS-3254, PB47509, AC-26518, SY021228, EN300-251346, Z1269207841, 4-Bromo-benzo[1,3]dioxole; 4-bromo-2H-1,3-benzodioxole

Application

4-Bromo-1,3-benzodioxole serves as a key intermediate in the synthesis of bioactive molecules, particularly in the development of CNS-active compounds and antimicrobial agents. Researchers employ this reagent for palladium-catalyzed cross-coupling reactions (Suzuki, Stille) to construct complex benzodioxole derivatives. In material science, it functions as a precursor for flame retardants and liquid crystal materials. The bromine substitution at the 4-position allows for further functionalization while preserving the benzodioxole scaffold’s unique electronic properties.

Safety and Hazards

GHS Hazard Statements

• H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (66.7%): 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, 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 (33.3%)
• Skin Irrit. 2 (66.7%)
• Eye Irrit. 2A (66.7%)
• STOT SE 3 (66.7%)

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