Description

3-Borono-5-fluoro-4-methylbenzoic acid (CAS No. 917223-87-1) is a high-purity boronic acid derivative with the molecular formula C₈H₈BFO₄. This compound features a benzoic acid backbone substituted with a borono group, a fluorine atom, and a methyl group, making it a versatile building block for organic synthesis and pharmaceutical research. Its IUPAC name is 3-borono-5-fluoro-4-methylbenzoic acid, and it is available under synonyms such as 3-(Dihydroxyboranyl)-5-fluoro-4-methylbenzoic acid and MFCD19440934.

This reagent is ideal for Suzuki-Miyaura cross-coupling reactions due to its boronic acid functional group, enabling the formation of carbon-carbon bonds in complex molecule synthesis. It is supplied as a white to off-white crystalline powder with ≥95% purity (HPLC), ensuring consistent performance in research applications. Proper storage under inert conditions is recommended to maintain stability.

Properties

• CAS Number: 917223-87-1
• Complexity: 223
• IUPAC Name: 3-borono-5-fluoro-4-methyl-benzoic acid
• InChI: InChI=1S/C8H8BFO4/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10/h2-3,13-14H,1H3,(H,11,12)
• InChI Key: KLHYMSYPRCYQQZ-UHFFFAOYSA-N
• Exact Mass: 198.0499671
• Molecular Formula: C8H8BFO4
• Molecular Weight: 197.96
• SMILES: B(C1=CC(=CC(=C1C)F)C(=O)O)(O)O
• Topological: 77.8
• Monoisotopic Mass: 198.0499671
• Synonyms: 3-Borono-5-fluoro-4-methylbenzoic acid, 917223-87-1, 3-(DIHYDROXYBORANYL)-5-FLUORO-4-METHYLBENZOIC ACID, Benzoic acid, 3-borono-5-fluoro-4-methyl-, MFCD19440934, 3-Borono-5-fluoro-4-methylbenzoicacid, SCHEMBL1881822, DTXSID20736596, KLHYMSYPRCYQQZ-UHFFFAOYSA-N, AKOS016012016, AS-33361, DA-18179, CS-0174324

Application

3-Borono-5-fluoro-4-methylbenzoic acid is widely used in pharmaceutical and materials science research as a key intermediate in Suzuki-Miyaura cross-coupling reactions. Its boronic acid group facilitates the synthesis of biaryl compounds, which are critical in drug discovery and agrochemical development. The fluorine and methyl substitutions enhance its reactivity and selectivity in coupling reactions, making it valuable for constructing complex molecular architectures.

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