Lv, You published the artcileSynthesis, crystal structure and fungicidal activity of 3-chloro-4-(3,4-dichloroisothiazol-5-yl)-5-hydroxy-7-methyl-2H-chromen-2-ones, SDS of cas: 401-55-8, the publication is Chinese Journal of Structural Chemistry (2021), 40(8), 1068-1074, database is CAplus.
3-Chloro-4-(3,4-dichloroisothiazol-5-yl)-5-hydroxy-7-methyl-2H-chromen-2-ones I [R = H, Me, Et, F, Cl] coumarin derivatives, were synthesized by β-ketoester formation and cyclization. Target compound I [R = Cl] was crystallized from methanol for structural identification as monoclinic crystal system, space group C2/c with a = 16.2700(6), b = 7.1801(5), c = 23.4861(10) Å, V = 2742.6(2) Å3, Z = 8, Dc = 1.756 g/cm3, F(000) = 1456 and μ = 0.827 mm-1. 8308 Reflections were collected (6.01≤2θ≤50.05°), of which 2428 were unique (Rint = 0.0432) and used in all calculations The final R = 0.0408 (I > 2σ(I)) and wR = 0.1056 (reflections). In-vitro bioassay indicated that compounds I [R = F, Cl] possessed good activity against Botrytis cinerea, Physalospora piricola, Rhizoctonia solani, and Sclerotinia sclerotiorum with lower EC50 values falling between 0.50 and 4.85μg/mL than that of pos. control osthole with its EC50 values between 7.38 and 74.59μg/mL. In-vivo screening showed that I [R = Cl] exhibited 98% and 95% efficacy against Pseudoperonospora cubensis (Berk. & Curt.) Rostov. at 100 and 50μg/mL, resp. These studies observed that the combination of bioactive substructures of isothiazole with coumarin were an effective way to novel fungicide development.
Chinese Journal of Structural Chemistry published new progress about 401-55-8. 401-55-8 belongs to bromides-buliding-blocks, auxiliary class Fluoride,Bromide,Aliphatic hydrocarbon chain,Ester, name is Ethylbromofluoroacetate, and the molecular formula is C4H6BrFO2, SDS of cas: 401-55-8.
Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary