Water → Isoxepac

HRID 1550191Notes

Reaction equation

HRID 1550191 reaction equation
[C:1](=[O:2])([OH:3])[c:4]1[c:5]([CH2:6][O:7][c:8]2[cH:9][cH:10][c:11]([CH2:14][C:15](=[O:16])[OH:17])[cH:12][cH:13]2)[cH:18][cH:19][cH:20][cH:21]1.[CH3:44][c:45]1[cH:46][cH:47][cH:48][cH:49][cH:50]1.[F:22][C:23]([F:24])([F:25])[S:26]([OH:27])(=[O:28])=[O:29].[F:30][C:31]([F:32])([F:33])[C:34]([O:35][C:36](=[O:37])[C:38]([F:39])([F:40])[F:41])=[O:42].[OH2:43]>>[C:1]1(=[O:3])[c:4]2[c:5]([cH:18][cH:19][cH:20][cH:21]2)[CH2:6][O:7][c:8]2[c:9]1[cH:10][c:11]([CH2:14][C:15](=[O:16])[OH:17])[cH:12][cH:13]2

Participants

6

Reactant 5

HCID 962WaterHCID 1140TolueneHCID 9845Trifluoroacetic anhydrideHCID 62406Trifluoromethanesulfonic acidHCID 122923092-((4-Carboxymethylphenoxy)methyl)benzoic acid

Product 1

HCID 41448Isoxepac

Sources & evidence

ORD record
ord-c705b4801d0f4fcb95e07f631910fec7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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