Acetate → 4-Hydroxy-6-(4-trifluoromethylphenylthio)2-hexanone

HRID 663856Notes

Reaction equation

HRID 663856 reaction equation
[Br-:37].[C:1]([CH2:2][C:3](=[O:4])[CH3:5])([O:6][CH3:7])=[O:8].[CH3:17][C:18](=[O:19])[O-:20].[CH3:38][CH2:39][CH2:40][CH2:41][N+:42]([CH2:43][CH2:44][CH2:45][CH3:46])([CH2:47][CH2:48][CH2:49][CH3:50])[CH2:51][CH2:52][CH2:53][CH3:54].[CH3:55][c:56]1[cH:57][cH:58][cH:59][cH:60][cH:61]1.[F:21][C:22]([c:23]1[cH:24][cH:25][c:26]([S:29][CH2:30][CH2:31][CH:32]=[O:33])[cH:27][cH:28]1)([F:34])[F:35].[Na+:10].[Na+:16].[OH-:9].[OH2:36].[S:11](=[O:12])(=[O:13])([OH:14])[OH:15]>>[CH2:2]([C:3](=[O:4])[CH3:5])[CH:32]([CH2:31][CH2:30][S:29][c:26]1[cH:25][cH:24][c:23]([C:22]([F:21])([F:34])[F:35])[cH:28][cH:27]1)[OH:33]

Participants

11

Reactant 10

HCID 175AcetateHCID 259Bromide ionHCID 923Sodium ion2×HCID 961HydroxideHCID 962WaterHCID 1118Sulfuric AcidHCID 1140TolueneHCID 7757Methyl acetoacetateHCID 16028TetrabutylammoniumHCID 143479823-(4-Trifluoromethylphenylthio)propanal

Product 1

HCID 145344724-Hydroxy-6-(4-trifluoromethylphenylthio)2-hexanone

Sources & evidence

ORD record
ord-0061a68ccc424fca948f6612b3535709
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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