4‐Nitro‐2‐(trifluoromethyl)benzonitrile

chemical structure image [320‐47‐8] C 8 H 3 F 3 N 2 O 2 (MW 216.12) InChI = 1S/C8H3F3N2O2/c9‐8(10,11)7‐3‐6(13(14)15)2‐1‐5(7)4‐12/h1‐3H InChIKey = AGKQJEFSEQHGTA‐UHFFFAOYSA‐N (used as a precursor for polymeric ethers and used as a photochemical oxygen transfer reagent) Alternative Name(s): 2‐cyano‐5‐nitrobenzotrifluoride, 2‐trifluoromethyl‐4‐nitrobenzonitrile. Physical Data: mp at 49–53 °C; 1 H NMR: (600 MHz, CDCl 3 ) (δ, ppm): 8.59 (d, J = 2.1 Hz, 1 H ), 8.50 (dd, J = 8.4, 2.1 Hz, 1 H ), 8.06 (d, J = 8.4 Hz, 1 H ); 13 C NMR: (150 MHz, CDCl 3 ) (δ, ppm): 149.4, 136.4, 134.8 (q, J C‐F = 34.5 Hz), 127.1, 122.2 (q, J C‐F = 4.5 Hz), 121.2 (q, J C‐F = 271.5 Hz), 115.9, 113.6; 19 F NMR: (565 MHz, CDCl 3 ) (δ, ppm): −62.26 (s, CF 3 ). Solubility: soluble in most organic solvents. Form Supplied in: solid. Analysis of Reagent Purity: 1 H, 13 C, 19 F NMR spectra. Preparative Methods: nitrilation of 2‐chloro‐5‐nitrobenzotrifluoride or 2‐bromo‐5‐nitrobenzotrifluoride. Purification: distillation, column chromatography. Handling, Storage, and Precautions: store in a dry place. Hazardous to eyes, skin, and respiratory system; avoid breathing dust. Combustible solid.