Ethylene Glycol → Trifluoroacetic acid

HRID 685226Notes

Reaction equation

HRID 685226 reaction equation
[CH3:45][c:46]1[cH:47][cH:48][c:49]([S:50](=[O:51])(=[O:52])[OH:53])[cH:54][cH:55]1.[Cl:8][c:9]1[n:10][cH:11][n:12](-[c:14]2[c:15]([O:39][CH3:40])[cH:16][c:17]([NH:20][c:21]3[n:22][n:23]4[c:24]([n:38]3)[CH:25]([c:31]3[cH:32][cH:33][c:34]([F:37])[cH:35][cH:36]3)[CH2:26][C:27](=[O:30])[CH2:28][CH2:29]4)[cH:18][cH:19]2)[cH:13]1.[F:1][C:2]([C:3](=[O:4])[OH:5])([F:6])[F:7].[F:57][C:58]([F:59])([F:60])[C:61]([OH:62])=[O:63].[OH2:56].[OH:41][CH2:42][CH2:43][OH:44].[cH:64]1[cH:65][cH:66][cH:67][cH:68][cH:69]1>>[Cl:8][c:9]1[n:10][cH:11][n:12](-[c:14]2[c:15]([O:39][CH3:40])[cH:16][c:17]([NH:20][c:21]3[n:22][n:23]4[c:24]([n:38]3)[CH:25]([c:31]3[cH:32][cH:33][c:34]([F:37])[cH:35][cH:36]3)[CH2:26][C:27]3([CH2:28][CH2:29]4)[O:30][CH2:43][CH2:42][O:41]3)[cH:18][cH:19]2)[cH:13]1.[F:1][C:2]([C:3](=[O:4])[OH:5])([F:6])[F:7]

Participants

8

Reactant 6

HCID 174Ethylene GlycolHCID 241BenzeneHCID 962WaterHCID 6101p-Toluenesulfonic acidHCID 6422Trifluoroacetic acid2×HCID 58110014HCID 58110014, compound

Product 2

HCID 6422Trifluoroacetic acidHCID 58110185HCID 58110185, compound

Sources & evidence

ORD record
ord-6b81b31c58794d9c94f4f305d24a7700
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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