Benzene → HCID 54533726, compound

HRID 1115995Notes

Reaction equation

HRID 1115995 reaction equation
[C:36](=[O:37])([OH:38])[O-:39].[CH2:25]([CH3:26])[O:27][C:28](=[O:29])[N:30]1[CH2:31][CH2:32][NH:33][CH2:34][CH2:35]1.[CH3:7][c:8]1[cH:9][c:10]2[c:11]([cH:23][cH:24]1)[O:12][c:13]1[c:14]([cH:18][c:19]([CH3:22])[cH:20][cH:21]1)[C:15](=[O:17])[CH2:16]2.[Cl-:41].[Cl-:43].[Cl-:44].[Cl-:45].[Na+:40].[OH2:46].[Ti+4:42].[cH:1]1[cH:2][cH:3][cH:4][cH:5][cH:6]1>>[CH3:7][c:8]1[cH:9][c:10]2[c:11]([cH:23][cH:24]1)[O:12][c:13]1[c:14]([cH:18][c:19]([CH3:22])[cH:20][cH:21]1)[C:15]([N:33]1[CH2:32][CH2:31][N:30]([C:28]([O:27][CH2:25][CH3:26])=[O:29])[CH2:35][CH2:34]1)=[CH:16]2

Participants

9

Reactant 8

HCID 241BenzeneHCID 312Chloride4×HCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 84311-Piperazinecarboxylic acid, ethyl esterHCID 114942Titanium cation (4+)HCID 22767888HCID 22767888, compound

Product 1

HCID 54533726HCID 54533726, compound

Sources & evidence

ORD record
ord-ca37a7125325437a936d4c0c0a1bb959
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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