Calcium Cation → 3,4-Diaminobenzonitrile

HRID 2321253Notes

Reaction equation

HRID 2321253 reaction equation
[CH3:36][CH2:37][OH:38].[Ca+2:2].[Cl-:1].[Cl-:3].[ClH:39].[F:25][c:26]1[c:27]([NH2:28])[c:29]([NH2:30])[cH:31][cH:32][cH:33]1.[F:4][c:5]1[cH:6][cH:7][c:8]([NH2:9])[c:10]([NH2:11])[cH:12]1.[NH2:13][c:14]1[c:15]([N+:22]([O-:23])=[O:24])[cH:16][c:17]([C:18]#[N:19])[cH:20][cH:21]1.[Na+:35].[OH-:34].[OH2:40]>>[NH2:13][c:14]1[c:15]([NH2:22])[cH:16][c:17]([C:18]#[N:19])[cH:20][cH:21]1

Participants

11

Reactant 10

HCID 271Calcium CationHCID 312Chloride2×HCID 313Hydrochloric AcidHCID 702EthanolHCID 923Sodium ionHCID 961HydroxideHCID 962WaterHCID 1645844-Fluorobenzene-1,2-diamineHCID 5959014-Amino-3-nitrobenzonitrileHCID 27828353-Fluorobenzene-1,2-diamine

Product 1

HCID 7372853,4-Diaminobenzonitrile

Sources & evidence

ORD record
ord-431b8beabcd74834a3f8080bd268279c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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