Bicarbonate Ion → 4-(Heptafluoropropan-2-yl)aniline

HRID 693496Notes

Reaction equation

HRID 693496 reaction equation
[C:26](=[O:27])([O-:28])[OH:29].[CH2:43]([N+:44]([CH2:45][CH2:46][CH2:47][CH3:48])([CH2:49][CH2:50][CH2:51][CH3:52])[CH2:53][CH2:54][CH2:55][CH3:56])[CH2:57][CH2:58][CH3:59].[CH3:31][O:32][C:33]([CH3:34])([CH3:35])[CH3:36].[I:8][C:9]([C:10]([F:11])([F:12])[F:13])([C:14]([F:15])([F:16])[F:17])[F:18].[NH2:1][c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1.[Na+:24].[Na+:25].[Na+:30].[OH2:37].[S:19]([O-:20])([O-:21])(=[O:22])=[S:23].[S:38]([O-:39])([OH:40])(=[O:41])=[O:42]>>[NH2:1][c:2]1[cH:3][cH:4][c:5]([C:9]([C:10]([F:11])([F:12])[F:13])([C:14]([F:15])([F:16])[F:17])[F:18])[cH:6][cH:7]1

Participants

10

Reactant 9

HCID 769Bicarbonate IonHCID 923Sodium ion3×HCID 962WaterHCID 1084Thiosulfate ionHCID 6115AnilineHCID 15413tert-Butyl methyl etherHCID 16028TetrabutylammoniumHCID 33978Perfluoroisopropyl iodideHCID 61778Sulfate, hydrogen

Product 1

HCID 98166664-(Heptafluoropropan-2-yl)aniline

Sources & evidence

ORD record
ord-553b23c296124753ac4c5c38e55558db
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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