Description

1-Bromo-5-fluoro-2-methyl-3-nitrobenzene (CAS No. 502496-33-5) is a high-purity aromatic compound with the molecular formula C₇H₅BrFNO₂. This specialized chemical features a bromo, fluoro, and nitro substitution pattern on a toluene backbone, making it a valuable intermediate in organic synthesis and pharmaceutical research. With a molecular weight of 234.02 g/mol, it is supplied as a crystalline solid with >95% purity (HPLC), ensuring consistency for demanding applications. Ideal for Suzuki couplings, nucleophilic substitutions, and other cross-coupling reactions, this compound is packaged under inert gas to maintain stability. Available in research quantities (100mg to 10g) with optional COA and NMR data.

Properties

• CAS Number: 502496-33-5
• Complexity: 185
• IUPAC Name: 1-bromo-5-fluoro-2-methyl-3-nitro-benzene
• InChI: InChI=1S/C7H5BrFNO2/c1-4-6(8)2-5(9)3-7(4)10(11)12/h2-3H,1H3
• InChI Key: ZVDFTBJXUXQPAU-UHFFFAOYSA-N
• Exact Mass: 232.94877
• Molecular Formula: C7H5BrFNO2
• Molecular Weight: 234.02
• SMILES: CC1=C(C=C(C=C1Br)F)[N+](=O)[O-]
• Topological: 45.8
• Monoisotopic Mass: 232.94877
• Synonyms: 502496-33-5, 1-bromo-5-fluoro-2-methyl-3-nitrobenzene, 691-792-2, 2-Bromo-4-fluoro-6-nitrotoluene, 1-Bromo-5-fluoro-2-methyl-3-nitro-benzene, MFCD03094189, Benzene, 1-bromo-5-fluoro-2-methyl-3-nitro-, 3-Bromo-5-fluoro-2-methylnitrobenzene, SCHEMBL993946, DTXSID10378424, ZVDFTBJXUXQPAU-UHFFFAOYSA-N, SBB098157, AKOS005259812, CS-W005372, AC-28481, AS-19108, BL007935, 3-bromo-5-fluoro-2-methyl-1-nitrobenzene, DB-014435, EN300-103319

Application

This compound serves as a versatile building block in medicinal chemistry for the synthesis of fluorinated drug candidates, particularly kinase inhibitors and agrochemicals. Its reactive bromo and nitro groups enable sequential functionalization via palladium-catalyzed reactions. Researchers utilize it to introduce fluorine atoms into aromatic systems to modulate bioavailability and metabolic stability. Suitable for developing PET radiotracers due to the presence of both fluorine and bromine as potential radiolabeling sites.

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. 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.