Ethanol → Trifluoroacetate

HRID 1202766Notes

Reaction equation

HRID 1202766 reaction equation
[C:48](=[O:49])([O-:50])[O-:51].[C:8]([OH:9])(=[O:10])[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH:16]([NH:17][C:18]([CH2:19][c:20]1[c:21]([CH3:31])[nH:22][c:23]2[cH:24][cH:25][c:26]([O:29][CH3:30])[cH:27][c:28]12)=[O:32])[C:33]1=[N:37][CH:36]=[C:35]([c:38]2[cH:39][c:40]3[cH:41][cH:42][cH:43][cH:44][c:45]3[cH:46][cH:47]2)[NH2+:34]1.[CH3:73][CH2:74][OH:75].[F:1][C:2]([C:3](=[O:4])[O-:5])([F:6])[F:7].[F:54][C:55]([F:56])([F:57])[C:58]([O:65][C:59]([C:60]([F:61])([F:62])[F:63])=[O:64])=[O:66].[Na+:52].[Na+:53].[OH2:76].[cH:67]1[cH:68][cH:69][n:70][cH:71][cH:72]1>>[CH2:11]([CH2:12][CH2:13][CH2:14][CH2:15][CH:16]([NH:17][C:18]([CH2:19][c:20]1[c:21]([CH3:31])[nH:22][c:23]2[cH:24][cH:25][c:26]([O:29][CH3:30])[cH:27][c:28]12)=[O:32])[C:33]1=[N:37][CH:36]=[C:35]([c:38]2[cH:39][c:40]3[cH:41][cH:42][cH:43][cH:44][c:45]3[cH:46][cH:47]2)[NH2+:34]1)[C:59]([C:60]([F:61])([F:62])[F:63])=[O:64].[F:1][C:2]([C:3](=[O:4])[O-:5])([F:6])[F:7]

Participants

10

Reactant 8

HCID 702EthanolHCID 923Sodium ion2×HCID 962WaterHCID 1049PyridineHCID 9845Trifluoroacetic anhydrideHCID 19660Carbonate IonHCID 84468TrifluoroacetateHCID 178488073HCID 178488073, compound

Product 2

HCID 84468TrifluoroacetateHCID 178488072HCID 178488072, compound

Sources & evidence

ORD record
ord-8b889265d2d44872b6d4cf9f48c7c739
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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