Acetate → 3-(2-Acetylphenyl)benzoic acid

HRID 694204Notes

Reaction equation

HRID 694204 reaction equation
[C:11]([CH3:12])(=[O:13])[c:14]1[c:15]([B:20]([OH:21])[OH:22])[cH:16][cH:17][cH:18][cH:19]1.[CH:23]1([P:24]([CH:25]2[CH2:26][CH2:27][CH2:28][CH2:29][CH2:30]2)[c:31]2[cH:32][cH:33][cH:34][cH:35][c:36]2-[c:37]2[c:38]([O:39][CH3:40])[cH:41][cH:42][c:43]([S:44]([O-:45])(=[O:46])=[O:47])[c:48]2[O:49][CH3:50])[CH2:51][CH2:52][CH2:53][CH2:54][CH2:55]1.[K+:57].[K+:58].[Na+:56].[O-:59][C:60]([O-:61])=[O:62].[O-:64][C:65]([CH3:66])=[O:67].[O-:68][C:69]([CH3:70])=[O:71].[OH2:72].[OH:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][cH:7][c:8]([Cl:9])[cH:10]1.[Pd+2:63]>>[OH:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][cH:7][c:8](-[c:15]2[c:14]([C:11]([CH3:12])=[O:13])[cH:19][cH:18][cH:17][cH:16]2)[cH:10]1

Participants

10

Reactant 9

HCID 175Acetate2×HCID 4473-Chlorobenzoic AcidHCID 813Potassium Cation2×HCID 923Sodium ionHCID 962WaterHCID 19660Carbonate IonHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 27343092-Acetylphenylboronic acidHCID 863145343-(2-Dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonate

Product 1

HCID 200999533-(2-Acetylphenyl)benzoic acid

Sources & evidence

ORD record
ord-ce0c5d2006d54478897a1cbe86fc5887
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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