Acetic Acid → 7-iodo-3-(2-trifluoromethylphenyl)-2H-isoquinolin-1-one

HRID 1150631Notes

Reaction equation

HRID 1150631 reaction equation
[C:34](=[O:35])([OH:36])[O-:37].[CH3:42][C:43](=[O:44])[OH:45].[Cu:39]([I:40])[I:41].[I-:33].[N:6]([O-:7])=[O:8].[NH2:10][c:11]1[cH:12][cH:13][c:14]2[cH:15][c:16](-[c:22]3[c:23]([C:28]([F:29])([F:30])[F:31])[cH:24][cH:25][cH:26][cH:27]3)[nH:17][c:18](=[O:21])[c:19]2[cH:20]1.[Na+:32].[Na+:38].[Na+:9].[S:1](=[O:2])(=[O:3])([OH:4])[OH:5]>>[c:11]1([I:33])[cH:12][cH:13][c:14]2[cH:15][c:16](-[c:22]3[c:23]([C:28]([F:29])([F:30])[F:31])[cH:24][cH:25][cH:26][cH:27]3)[nH:17][c:18](=[O:21])[c:19]2[cH:20]1

Participants

9

Reactant 8

HCID 176Acetic AcidHCID 769Bicarbonate IonHCID 923Sodium ion3×HCID 946NitriteHCID 1118Sulfuric AcidHCID 30165Iodide IonHCID 83717Copper iodideHCID 231567387-amino-3-(2-trifluoromethylphenyl)-2H-isoquinolin-1-one

Product 1

HCID 231568037-iodo-3-(2-trifluoromethylphenyl)-2H-isoquinolin-1-one

Sources & evidence

ORD record
ord-85e5ea6d33674c8e9280bb6da03577b8
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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