Benzene → Xilobam

HRID 666579Notes

Reaction equation

HRID 666579 reaction equation
[CH3:12][c:13]1[c:14]([N:20]=[C:21]=[O:22])[c:15]([CH3:19])[cH:16][cH:17][cH:18]1.[CH3:2][N:3]1[C:4](=[NH:8])[CH2:5][CH2:6][CH2:7]1.[ClH:1].[Na+:11].[OH-:10].[OH2:9].[cH:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1>>[CH3:2][N:3]1[C:4](=[N:8][C:21]([NH:20][c:14]2[c:13]([CH3:12])[cH:18][cH:17][cH:16][c:15]2[CH3:19])=[O:22])[CH2:5][CH2:6][CH2:7]1

Participants

8

Reactant 7

HCID 241BenzeneHCID 313Hydrochloric AcidHCID 923Sodium ionHCID 961HydroxideHCID 962WaterHCID 987872,6-Xylyl isocyanateHCID 124489661-Methyl-2-pyrrolidinimine

Product 1

HCID 39689Xilobam

Sources & evidence

ORD record
ord-ce69f33f0b474e0eb9e052b2f5135060
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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