Benzene → Oxalic Acid

HRID 2334319Notes

Reaction equation

HRID 2334319 reaction equation
[C:34](=[O:35])([OH:36])[O-:37].[C:39]([C:40](=[O:41])[O-:42])(=[O:43])[O-:44].[CH2:55]([O:56][CH2:57][CH3:58])[CH3:59].[CH3:60][OH:61].[CH:51]([Cl:52])([Cl:53])[Cl:54].[F:1][c:2]1[cH:3][cH:4][c:5]([C:8]([C:9]#[N:10])([c:11]2[n:12][cH:13][cH:14][cH:15][cH:16]2)[CH:17]2[CH2:18][CH2:19][NH:20][CH2:21][CH2:22]2)[cH:6][cH:7]1.[K+:38].[O:23]([c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)[CH2:30][CH2:31][CH2:32][Br:33].[cH:45]1[cH:46][cH:47][cH:48][cH:49][cH:50]1>>[C:39]([C:40](=[O:41])[OH:42])(=[O:43])[OH:44].[F:1][c:2]1[cH:3][cH:4][c:5]([C:8]([C:9]#[N:10])([c:11]2[n:12][cH:13][cH:14][cH:15][cH:16]2)[CH:17]2[CH2:18][CH2:19][N:20]([CH2:32][CH2:31][CH2:30][O:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[CH2:21][CH2:22]2)[cH:6][cH:7]1

Participants

11

Reactant 9

HCID 241BenzeneHCID 769Bicarbonate IonHCID 813Potassium CationHCID 887MethanolHCID 3283Diethyl EtherHCID 6212ChloroformHCID 68522Benzene, (3-bromopropoxy)-HCID 71081OxalateHCID 14407188HCID 14407188, compound

Product 2

HCID 971Oxalic AcidHCID 23036367HCID 23036367, compound

Sources & evidence

ORD record
ord-d7a272fdccc04e3f812034bfd507d0df
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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