Abstract

[1888410-44-3] C10H13N2S (MW 192.28) InChI = 1S/C10H12N2S/c1-7-4-8(2)10(9(3)5-7)12-13-6-11/h4-5,12H,1-3H3 InChIKey = UVKNBXXEZDVUOG-UHFFFAOYSA-N (reagent used for the synthesis of the N-[(diethyl phosphonodifluoromethyl)sulfanyl]-2,4,6-trimethylaniline, electrophilic source of SCN)1 Alternative Name: no alternate name. Physical Data: mp 79–80 °C.2 Solubility: soluble in tetrahydrofuran, dimethylformamide, dichloromethane, diethyl ether, acetonitrile, and ethyl acetate.2 Form Supplied in: yellow solid; no known commercial suppliers. Analysis of Reagent Purity: 1H NMR (300.13 MHz, CDCl3) δ 6.89 (s, 2H), 4.93 (s, 1H), 2.34 (s, 6H), 2.27 (s, 3H). 13C NMR (75.5 MHz, CDCl3) δ 138.2, 135.8, 132.0, 129.9, 114.4, 20.7, 17.9. IR (neat, cm−1) ν: 3318, 2964, 2915, 2140, 1481, 1209, 883, 723, 603, 568. HRMS (CI+) calcd for C10H13N2S m/z 193.0794 [M+H]+; found 193.0786. Preparative Method: the title reagent can be prepared from the 2,4,6-trimethylaniline, the N-chlorosuccinimide, and either the sodium thiocyanate1 or the silver thiocyanate.2 Purification: purification by flash column chromatography on silica gel (Biotage System 25 g, height 100 mm, width 3.4 cm, petroleum ether/diethyl ether, gradient: 93:7 to 20:80, rate: 25 mL min−1). Handling, Storage, and Precautions: this reagent is sensitive to air, and storage at −20 °C is recommended.

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