Acetic Acid → Trifluoroacetic acid

HRID 1125176Notes

Reaction equation

HRID 1125176 reaction equation
[C:47]([O:48][BH-:49]([O:50][C:51](=[O:52])[CH3:53])[O:54][C:55](=[O:56])[CH3:57])(=[O:58])[CH3:59].[CH3:43][C:44](=[O:45])[OH:46].[Cl:61][CH2:62][Cl:63].[Cl:8][c:9]1[cH:10][cH:11][c:12]([C:13](=[O:14])[N:15]2[CH2:16][C:17](=[O:33])[N:18]([CH2:26][CH:27]3[CH2:28][CH2:29][NH:30][CH2:31][CH2:32]3)[c:19]3[c:20]([cH:22][cH:23][cH:24][cH:25]3)[CH2:21]2)[cH:34][cH:35]1.[F:1][C:2]([C:3](=[O:4])[OH:5])([F:6])[F:7].[Na+:60].[O:36]=[C:37]1[CH2:38][CH2:39][CH2:40][CH2:41][CH2:42]1>>[Cl:8][c:9]1[cH:10][cH:11][c:12]([C:13](=[O:14])[N:15]2[CH2:16][C:17](=[O:33])[N:18]([CH2:26][CH:27]3[CH2:28][CH2:29][N:30]([CH:37]4[CH2:38][CH2:39][CH2:40][CH2:41][CH2:42]4)[CH2:31][CH2:32]3)[c:19]3[c:20]([cH:22][cH:23][cH:24][cH:25]3)[CH2:21]2)[cH:34][cH:35]1.[F:1][C:2]([C:3](=[O:4])[OH:5])([F:6])[F:7]

Participants

9

Reactant 7

HCID 176Acetic AcidHCID 923Sodium ionHCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 7967CyclohexanoneHCID 2724942TriacetoxyborohydrideHCID 22632324HCID 22632324, compound

Product 2

HCID 6422Trifluoroacetic acidHCID 22632404HCID 22632404, compound

Sources & evidence

ORD record
ord-7f55a112f5e7453e9fa9be1b94a7c767
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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