Acetate → 2-Cyano-4'-methylbiphenyl

HRID 164241Notes

Reaction equation

HRID 164241 reaction equation
[C:45]([O-:46])(=[O:47])[CH3:48].[C:50]([O-:51])(=[O:52])[CH3:53].[CH3:26][c:27]1[cH:28][cH:29][c:30]([CH3:31])[cH:32][cH:33]1.[CH3:41][S:42]([CH3:43])=[O:44].[Cl:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][cH:7][cH:8][cH:9]1.[Na+:20].[Na+:21].[O-:22][C:23](=[O:24])[O-:25].[OH2:40].[OH:34][CH2:35][CH:36]([CH2:37][OH:38])[OH:39].[Pd+2:49].[c:10]1([CH3:19])[cH:11][cH:12][c:13]([B:16]([OH:17])[OH:18])[cH:14][cH:15]1>>[c:2]1(-[c:13]2[cH:12][cH:11][c:10]([CH3:19])[cH:15][cH:14]2)[c:3]([C:4]#[N:5])[cH:6][cH:7][cH:8][cH:9]1

Participants

11

Reactant 10

HCID 175Acetate2×HCID 679Dimethyl SulfoxideHCID 753GlycerolHCID 923Sodium ion2×HCID 962WaterHCID 7809P-XyleneHCID 133912-ChlorobenzonitrileHCID 19660Carbonate IonHCID 79799Tolylboronic acidHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)

Product 1

HCID 1455122-Cyano-4'-methylbiphenyl

Sources & evidence

ORD record
ord-4f067c11dfd74d7ea73a9bafd9b3b4ac
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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