Acetic Acid → 4-Oxo-1-phenylcyclohexanenitrile

Reaction equation

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

Participants

Reactant 4

HCID 176Acetic Acid

HCID 1118Sulfuric Acid

HCID 582396Methyl 5-cyano-2-oxo-5-phenylcyclohexanecarboxylate

HCID 122302342-Carbomethoxy-4-(p-chlorophenyl)-4-cyanocyclohexanone

Product 1

HCID 912824-Oxo-1-phenylcyclohexanenitrile

Sources & evidence

ORD record: ord-fc2e9ad4f5da4ce8ad1ef408d7423e3e
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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