Acetone → HCID 12912011, compound

HRID 166205Notes

Reaction equation

HRID 166205 reaction equation
[C:45](=[O:46])([O-:47])[OH:48].[C:56]([Cl:57])([Cl:58])([Cl:59])[Cl:60].[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[C:8]1=[N:9][CH:10]2[C:11](=[O:35])[N:12]([CH:15]([C:16](=[O:17])[O:18][CH:19]([c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)[c:26]3[cH:27][cH:28][cH:29][cH:30][cH:31]3)[C:32](=[CH2:33])[CH3:34])[CH:13]2[O:14]1.[CH3:50][CH2:51][O:52][C:53](=[O:54])[CH3:55].[CH3:61][C:62](=[O:63])[CH3:64].[Cl:37].[ClH:36].[Na+:43].[Na+:44].[Na+:49].[S:38]([O-:39])([O-:40])(=[O:41])=[S:42]>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[C:8]1=[N:9][CH:10]2[C:11](=[O:35])[N:12]([CH:15]([C:16](=[O:17])[O:18][CH:19]([c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)[c:26]3[cH:27][cH:28][cH:29][cH:30][cH:31]3)[C:32](=[CH2:33])[CH2:34][Cl:36])[CH:13]2[O:14]1

Participants

9

Reactant 8

HCID 180AcetoneHCID 313Hydrochloric Acid2×HCID 769Bicarbonate IonHCID 923Sodium ion3×HCID 1084Thiosulfate ionHCID 5943Carbon TetrachlorideHCID 8857Ethyl AcetateHCID 12911985HCID 12911985, compound

Product 1

HCID 12912011HCID 12912011, compound

Sources & evidence

ORD record
ord-25bb875b33df4fbbb4fd1e36802f8e4f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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