Acetic Acid → 1-(2-Chlorophenyl)-4-oxocyclohexanecarbonitrile

HRID 140336Notes

Reaction equation

HRID 140336 reaction equation
[C:1]([O:2][CH3:3])(=[O:4])[CH:5]1[C:6](=[O:20])[CH2:7][CH2:8][C:9]([C:11]#[N:12])([c:13]2[c:14]([Cl:19])[cH:15][cH:16][cH:17][cH:18]2)[CH2:10]1.[C:21]([CH:22]1[CH2:23][C:24]([c:25]2[cH:26][cH:27][c:28]([Cl:29])[cH:30][cH:31]2)([C:32]#[N:33])[CH2:34][CH2:35][C:36]1=[O:37])([O:38][CH3:39])=[O:40].[CH3:46][C:47](=[O:48])[OH:49].[S:41](=[O:42])(=[O:43])([OH:44])[OH:45]>>[CH2:5]1[C:6](=[O:20])[CH2:7][CH2:8][C:9]([C:11]#[N:12])([c:13]2[c:14]([Cl:19])[cH:15][cH:16][cH:17][cH:18]2)[CH2:10]1

Participants

5

Reactant 4

HCID 176Acetic AcidHCID 1118Sulfuric AcidHCID 122302342-Carbomethoxy-4-(p-chlorophenyl)-4-cyanocyclohexanoneHCID 125955292-Carbomethoxy-4-cyano-4-(o-chlorophenyl)cyclohexanone

Product 1

HCID 125955391-(2-Chlorophenyl)-4-oxocyclohexanecarbonitrile

Sources & evidence

ORD record
ord-6688df05ee1e44ab81bccfafeee3b9e8
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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