Description

3-(Difluoromethyl)-5-hydroxybenzonitrile (CAS No. 874974-85-3) is a high-purity fluorinated benzonitrile derivative with the molecular formula C₈H₅F₂NO. This compound is characterized by its unique difluoromethyl and hydroxyl functional groups, making it a valuable intermediate in pharmaceutical and agrochemical research. With a molecular weight of 169.13 g/mol, it is supplied as a fine crystalline powder with ≥95% purity (HPLC), ensuring consistency for synthetic applications. Its structural features enable versatile reactivity, particularly in cross-coupling reactions and as a precursor for bioactive molecules. Ideal for researchers exploring fluorinated scaffolds, this product is packaged under inert conditions to guarantee stability and longevity.

Properties

• CAS Number: 874974-85-3
• Complexity: 198
• IUPAC Name: 3-(difluoromethyl)-5-hydroxy-benzonitrile
• InChI: InChI=1S/C8H5F2NO/c9-8(10)6-1-5(4-11)2-7(12)3-6/h1-3,8,12H
• InChI Key: GRJFEPKRTUHYCB-UHFFFAOYSA-N
• Exact Mass: 169.03392011
• Molecular Formula: C8H5F2NO
• Molecular Weight: 169.13
• SMILES: C1=C(C=C(C=C1C(F)F)O)C#N
• Topological: 44
• Monoisotopic Mass: 169.03392011
• Synonyms: 3-(difluoromethyl)-5-hydroxybenzonitrile, 874974-85-3, SCHEMBL1195245, TQU0198, MFCD18393990, WS-00986, DB-094041, CS-0144651, W18246

Application

3-(Difluoromethyl)-5-hydroxybenzonitrile serves as a key building block in medicinal chemistry for the synthesis of fluorinated drug candidates, leveraging its difluoromethyl group to enhance metabolic stability. It is also employed in agrochemical research to develop novel pesticides and herbicides with improved efficacy. Researchers utilize this compound in Suzuki-Miyaura and other palladium-catalyzed cross-coupling reactions due to its reactive nitrile and hydroxyl moieties.

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