4‐Nitrobenzonitrile

chemical structure image [619‐72‐7] C 7 H 4 N 2 O 2 (MW 148.12) InChI = 1S/C7H4N2O2/c8‐5‐6‐1‐3‐7(4‐2‐6)9(10)11/h1‐4H InChIKey = NKJIFDNZPGLLSH‐UHFFFAOYSA‐N (used as a precursor for coupling reactions, a photochemical oxidation reagent, and as an NO source) Alternative Names: 4‐nitrobenzonitrile, benzonitrile, 4‐nitro‐, 4‐cyanonitrobenzene, p ‐cyanonitrobenzene, 1‐cyano‐4‐nitrobenzene, 4‐nitro‐benzonitrile. Physical Data: mp 138–144 °C. 1 Solubility: organic solvents. Analysis of Reagent Purity: 1 H NMR (400 MHz, CDCl 3 ) (δ, ppm): 8.35 (d, J = 8.9 Hz, 2 H ), 7.88 (d, J = 8.9 Hz, 2 H ); 13 C NMR (400 MHz, CDCl 3 ) (δ, ppm): 150.14, 133.59, 124.39, 118.42, 116.90 1 ; IR (KBr) cm −1 : 2223, 1348. 2 Form Supplied in: 1 light yellow solid, commercially available. Preparative Methods: cyanation of nitrobenzene, oxidation of 4‐aminobenzonitrile. Purification: column chromatography. Handling, Storage, and Precautions: store in a well‐ventilated place. Keep container tightly closed. Acutely toxic by ingestion and inhalation, toxic in contact with skin. Harmful to aquatic life.