Benzene → Ethyl 3-(4'-chloro-[1,1'-biphenyl]-4-yl)-but-2-enoate

HRID 159833Notes

Reaction equation

HRID 159833 reaction equation
[Na+:38].[O-:34][C:35]([OH:36])=[O:37].[OH2:45].[OH:1][C:2]([CH2:3][C:4](=[O:5])[O:6][CH2:7][CH3:8])([CH3:9])[c:10]1[cH:11][cH:12][c:13](-[c:16]2[cH:17][cH:18][c:19]([Cl:22])[cH:20][cH:21]2)[cH:14][cH:15]1.[c:23]1([CH3:24])[cH:25][cH:26][c:27]([S:28]([OH:29])(=[O:30])=[O:31])[cH:32][cH:33]1.[cH:39]1[cH:40][cH:41][cH:42][cH:43][cH:44]1>>[C:2](=[CH:3][C:4](=[O:5])[O:6][CH2:7][CH3:8])([CH3:9])[c:10]1[cH:11][cH:12][c:13](-[c:16]2[cH:17][cH:18][c:19]([Cl:22])[cH:20][cH:21]2)[cH:14][cH:15]1

Participants

7

Reactant 6

HCID 241BenzeneHCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 6101p-Toluenesulfonic acidHCID 22718790Ethyl 3-hydroxy-3-(4'-chloro-[1,1'-biphenyl]-4-yl)-butanoate

Product 1

HCID 69798367Ethyl 3-(4'-chloro-[1,1'-biphenyl]-4-yl)-but-2-enoate

Sources & evidence

ORD record
ord-8d3d81a638a5485db5fb6406cecf5b8d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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