Ethanol → HCID 57612636, compound

HRID 115914Notes

Reaction equation

HRID 115914 reaction equation
[CH2:54]([OH:55])[CH3:56].[Cl:1][c:2]1[c:3]2[n:4]([CH3:35])[c:5](=[O:34])[n:6]([CH:21]3[CH2:22][CH2:23][CH:24]([O:27][CH:28]4[CH2:29][CH2:30][CH2:31][CH2:32][O:33]4)[CH2:25][CH2:26]3)[c:7]2[n:8][c:9](-[n:11]2[cH:12][n:13][c:14]3[c:15]2[cH:16][c:17]([F:20])[cH:18][cH:19]3)[n:10]1.[OH2:53].[c:36]1([CH3:37])[cH:38][cH:39][c:40]([S:41]([O-:42])(=[O:43])=[O:44])[cH:45][cH:46]1.[nH+:47]1[cH:48][cH:49][cH:50][cH:51][cH:52]1>>[Cl:1][c:2]1[c:3]2[n:4]([CH3:35])[c:5](=[O:34])[n:6]([CH:21]3[CH2:22][CH2:23][CH:24]([OH:27])[CH2:25][CH2:26]3)[c:7]2[n:8][c:9](-[n:11]2[cH:12][n:13][c:14]3[c:15]2[cH:16][c:17]([F:20])[cH:18][cH:19]3)[n:10]1

Participants

6

Reactant 5

HCID 702EthanolHCID 962WaterHCID 85570p-ToluenesulfonateHCID 4989215PyridiniumHCID 86622946HCID 86622946, compound

Product 1

HCID 57612636HCID 57612636, compound

Sources & evidence

ORD record
ord-ba0a8a22bdb64deb96c0c26f2fb7b5e8
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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