Bicarbonate Ion → 7-Bromo-5-iodo-benzo[d]isothiazole

HRID 91201Notes

Reaction equation

HRID 91201 reaction equation
[Br:13][c:14]1[cH:15][c:16]([NH2:23])[cH:17][c:18]2[cH:19][n:20][s:21][c:22]12.[C:30](=[O:31])([OH:32])[O-:33].[CH3:42][C:43]#[N:44].[I-:29].[K+:28].[N:24]([O-:25])=[O:26].[Na+:27].[Na+:34].[Na+:40].[Na+:41].[OH2:1].[OH2:45].[S:35]([O-:36])([O-:37])(=[O:38])=[S:39].[c:2]1([CH3:3])[cH:4][cH:5][c:6]([S:7]([OH:8])(=[O:9])=[O:10])[cH:11][cH:12]1>>[Br:13][c:14]1[cH:15][c:16]([I:29])[cH:17][c:18]2[cH:19][n:20][s:21][c:22]12

Participants

11

Reactant 10

HCID 769Bicarbonate IonHCID 813Potassium CationHCID 923Sodium ion4×HCID 946NitriteHCID 962Water2×HCID 1084Thiosulfate ionHCID 6101p-Toluenesulfonic acidHCID 6342AcetonitrileHCID 30165Iodide IonHCID 667606927-Bromo-benzo[d]isothiazol-5-ylamine

Product 1

HCID 667603867-Bromo-5-iodo-benzo[d]isothiazole

Sources & evidence

ORD record
ord-87d5b4fc3938475486d0b34857f9d09f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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