Benzoate → Benzoic Acid

HRID 1211852Notes

Reaction equation

HRID 1211852 reaction equation
[CH3:63][c:64]1[cH:65][cH:66][cH:67][cH:68][cH:69]1.[F:10][C:11]([c:12]1[cH:13][c:14]([C:22]([C:23](=[O:24])[N:25]([c:26]2[c:27](-[c:41]3[c:42]([CH3:48])[cH:43][c:44]([F:47])[cH:45][cH:46]3)[cH:28][c:29]([CH:32]3[CH2:33][CH2:34][C:35]([C:37](=[O:38])[NH2:39])([CH3:40])[NH:36]3)[n:30][cH:31]2)[CH3:49])([CH3:50])[CH3:51])[cH:15][c:16]([C:18]([F:19])([F:20])[F:21])[cH:17]1)([F:52])[F:53].[O-:54][C:55]([c:56]1[cH:57][cH:58][cH:59][cH:60][cH:61]1)=[O:62].[OH:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1>>[F:10][C:11]([c:12]1[cH:13][c:14]([C:22]([C:23](=[O:24])[N:25]([c:26]2[c:27](-[c:41]3[c:42]([CH3:48])[cH:43][c:44]([F:47])[cH:45][cH:46]3)[cH:28][c:29]([CH:32]3[CH2:33][CH2:34][C:35]([C:37](=[O:38])[NH2:39])([CH3:40])[NH:36]3)[n:30][cH:31]2)[CH3:49])([CH3:50])[CH3:51])[cH:15][c:16]([C:18]([F:19])([F:20])[F:21])[cH:17]1)([F:52])[F:53].[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1

Participants

6

Reactant 4

HCID 242BenzoateHCID 243Benzoic AcidHCID 1140TolueneHCID 57965559HCID 57965559, compound

Product 2

HCID 243Benzoic AcidHCID 57965559HCID 57965559, compound

Sources & evidence

ORD record
ord-226a75160a4d4265bd6460a16bcf1696
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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