Description

2-(3-Bromo-5-methylphenyl)acetonitrile (CAS No. 871116-91-5) is a high-purity organic compound with the molecular formula C₉H₈BrN. This brominated aromatic nitrile derivative is a valuable intermediate in synthetic organic chemistry, particularly in pharmaceutical and agrochemical research. The compound features a reactive acetonitrile group attached to a 3-bromo-5-methylphenyl moiety, making it a versatile building block for further functionalization. With a molecular weight of 210.07 g/mol, it is supplied as a crystalline solid with >95% purity (HPLC) and is rigorously tested for quality assurance. Ideal for use in cross-coupling reactions, nucleophilic substitutions, and as a precursor for heterocyclic synthesis. Store in a cool, dry place under inert atmosphere to maintain stability.

Properties

• CAS Number: 871116-91-5
• Complexity: 170
• IUPAC Name: 2-(3-bromo-5-methyl-phenyl)acetonitrile
• InChI: InChI=1S/C9H8BrN/c1-7-4-8(2-3-11)6-9(10)5-7/h4-6H,2H2,1H3
• InChI Key: ACTDHAVSXUXSGE-UHFFFAOYSA-N
• Exact Mass: 208.98401
• Molecular Formula: C9H8BrN
• Molecular Weight: 210.07
• SMILES: CC1=CC(=CC(=C1)Br)CC#N
• Topological: 23.8
• Monoisotopic Mass: 208.98401
• Synonyms: 2-(3-bromo-5-methylphenyl)acetonitrile, 871116-91-5, 3-Bromo-5-methylphenylacetonitrile, MFCD18204796, SCHEMBL306934, 3-bromo-5-methylbenzyl cyanide, ACTDHAVSXUXSGE-UHFFFAOYSA-N, AT16549, (3-bromo-5-methyl-phenyl)-acetonitrile, DB-312551, EN300-1897303

Application

2-(3-Bromo-5-methylphenyl)acetonitrile serves as a key intermediate in the synthesis of biologically active compounds, including potential drug candidates and agrochemicals. Its reactive nitrile group enables conversion to carboxylic acids, amides, or tetrazoles, while the bromine substituent facilitates palladium-catalyzed coupling reactions. Researchers utilize this compound in the development of novel aromatic heterocycles and as a scaffold for medicinal chemistry studies. It is particularly useful in structure-activity relationship (SAR) investigations for CNS-targeting pharmaceuticals.

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