Description

7-Bromo-3,4-dihydro-2H-1,5-benzodioxepine (CAS No. 147644-11-9) is a high-purity heterocyclic organic compound with the molecular formula C₉H₉BrO₂. This brominated benzodioxepine derivative is a valuable building block in pharmaceutical and materials science research, offering unique reactivity due to its fused dioxepine ring system. The compound is supplied as a crystalline solid with ≥95% purity (HPLC), rigorously tested for identity and quality via NMR, LC-MS, and elemental analysis. Proper storage at 2-8°C under inert atmosphere ensures long-term stability. Suitable for use in cross-coupling reactions, heterocycle synthesis, and as a precursor for bioactive molecule development. Available in research quantities from 100mg to 10g with optional custom packaging.

Properties

• CAS Number: 147644-11-9
• Complexity: 151
• IUPAC Name: 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine
• InChI: InChI=1S/C9H9BrO2/c10-7-2-3-8-9(6-7)12-5-1-4-11-8/h2-3,6H,1,4-5H2
• InChI Key: AZCHNKNSOZJHSH-UHFFFAOYSA-N
• Exact Mass: 227.97859
• Molecular Formula: C9H9BrO2
• Molecular Weight: 229.07
• SMILES: C1COC2=C(C=C(C=C2)Br)OC1
• Topological: 18.5
• Monoisotopic Mass: 227.97859
• Synonyms: 147644-11-9, 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine, DTXSID50380041, DTXCID40331067, 641-167-5, 7-Bromo-3,4-dihydro-2H-benzo[b][1,4]dioxepine, MFCD00508291, 2H-1,5-Benzodioxepin, 7-bromo-3,4-dihydro-, SCHEMBL4729334, SCHEMBL16053317, AZCHNKNSOZJHSH-UHFFFAOYSA-N, XFA64411, SBB042706, AKOS000180703, CCG-321303, AS-66832, SY173651, 7-bromo-2H,3H,4H-benzo[b]1,4-dioxepin, DB-015121, CS-0206409, EN300-39342, G78208, Z299596130

Application

This brominated benzodioxepine serves as a key intermediate in medicinal chemistry for developing CNS-active compounds and GPCR modulators. The structure’s oxygen-rich heterocycle enables diverse synthetic transformations, particularly in creating fused ring systems. Researchers utilize it in Suzuki-Miyaura couplings to create extended π-conjugated systems for materials applications. The bromine substituent offers excellent versatility for further functionalization in drug discovery programs.

Safety and Hazards

GHS Hazard Statements

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

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (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.