Acetic Acid → HCID 19040669, compound

HRID 1152107Notes

Reaction equation

HRID 1152107 reaction equation
[C:37](=[O:38])([OH:39])[O-:40].[CH3:44][C:45](=[O:46])[OH:47].[CH3:49][c:50]1[cH:51][cH:52][cH:53][cH:54][cH:55]1.[Cl:1][c:2]1[cH:3][cH:4][c:5]([NH2:14])[c:6]2[c:7]1[CH2:8][CH2:9][N:10]([CH3:13])[CH2:11][CH2:12]2.[K:34][C:35]#[N:36].[N:20]([O-:21])=[O:22].[Na+:23].[Na+:41].[Na+:43].[OH-:42].[OH2:24].[OH2:25].[OH2:26].[OH2:27].[OH2:28].[OH2:48].[S:15](=[O:16])(=[O:17])([OH:18])[OH:19].[S:29]([OH:30])([OH:31])(=[O:32])=[O:33]>>[Cl:1][c:2]1[cH:3][cH:4][c:5]([C:35]#[N:36])[c:6]2[c:7]1[CH2:8][CH2:9][N:10]([CH3:13])[CH2:11][CH2:12]2

Participants

11

Reactant 10

HCID 176Acetic AcidHCID 769Bicarbonate IonHCID 923Sodium ion3×HCID 946NitriteHCID 961HydroxideHCID 962Water6×HCID 1118Sulfuric Acid2×HCID 1140TolueneHCID 13338332HCID 13338332, compoundHCID 178511842HCID 178511842, compound

Product 1

HCID 19040669HCID 19040669, compound

Sources & evidence

ORD record
ord-29424fc9b752478a805716cf4c4f44c1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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