Add time:09/02/2019         Source:sciencedirect.com

The stable conformer of 4–hydroxy–6–(trifluoromethyl)pyrimidine (HFMP) has been determined. The conformer (a) has 5.30 kcal mol–1 less energy than the conformer (b). The pyrimidine ring is characterised by alternating of bond angle distortions: the bond angles at N1, N3 and C5 atoms (115.6˚, 116.4˚, 115.1˚) are all less than 120˚, whereas the remaining angles in the ring at C2, C4 and C6 atoms (126.6˚, 122.6˚, 123.7˚) are more than 120˚. The chemical shifts are determined by GIAO method. Due to the electron withdrawing environment, the H7 and H8 chemical shifts are observed in the deshielded region at 8.30 and 7.29 ppm appear as singlet peak. The local reactivity descriptors (fk, sk and ωk) shows the more reactive sites for the nucleophilic and free radical attacks are N1 and N3. The favourable electrophilic attacking sites are C6 and N3. Amoung all the atoms N1 is the most attacking site by nucleophilic and free radical while C6 is for the electrophilic substitution.

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