Hydrochloric Acid → 4-(4-Isothiocyanatophenyl)butyric acid

HRID 105047

Reaction equation

HRID 105047 reaction equation
[CH3:17][CH2:18][N:19]([CH2:20][CH3:21])[CH2:22][CH3:23].[CH3:32][CH2:33][O:34][C:35](=[O:36])[CH3:37].[ClH:25].[I:24].[NH2:4][c:5]1[cH:6][cH:7][c:8]([CH2:11][CH2:12][CH2:13][C:14](=[O:15])[OH:16])[cH:9][cH:10]1.[Na+:30].[Na+:31].[O:38]1[CH2:39][CH2:40][CH2:41][CH2:42]1.[OH2:43].[S:1]=[C:2]=[S:3].[S:26]([O-:27])([O-:28])=[O:29]>>[C:2](=[S:3])=[N:4][c:5]1[cH:6][cH:7][c:8]([CH2:11][CH2:12][CH2:13][C:14](=[O:15])[OH:16])[cH:9][cH:10]1

Participants

11

Reactant 10

HCID 313Hydrochloric AcidHCID 923Sodium ion2×HCID 962WaterHCID 1099SulfiteHCID 6348Carbon DisulfideHCID 8028TetrahydrofuranHCID 8471TriethylamineHCID 8857Ethyl AcetateHCID 24841Hydrogen iodideHCID 270494-(4-Aminophenyl)butanoic acid

Product 1

HCID 442065204-(4-Isothiocyanatophenyl)butyric acid

Sources & evidence

ORD record
ord-08b7439810d54f4489badd8c948c21d7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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