Ammonia → 4-Fluoro-2-methylbenzonitrile

HRID 106468

Reaction equation

HRID 106468 reaction equation
[Br:6][c:7]1[c:8]([CH3:14])[cH:9][c:10]([F:13])[cH:11][cH:12]1.[C-:18]#[N:19].[C-:21]#[N:22].[Cl-:15].[NH3:17].[NH4+:16].[O:1]=[CH:2][N:3]([CH3:4])[CH3:5].[O:25]=[C:26]([CH:27]=[CH:28][c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1)[CH:35]=[CH:36][c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1.[O:43]=[C:44]([CH:45]=[CH:46][c:47]1[cH:48][cH:49][cH:50][cH:51][cH:52]1)[CH:53]=[CH:54][c:55]1[cH:56][cH:57][cH:58][cH:59][cH:60]1.[O:61]=[C:62]([CH:63]=[CH:64][c:65]1[cH:66][cH:67][cH:68][cH:69][cH:70]1)[CH:71]=[CH:72][c:73]1[cH:74][cH:75][cH:76][cH:77][cH:78]1.[OH2:79].[Pd:23].[Pd:24].[Zn+2:20]>>[N:3]#[C:5][c:7]1[c:8]([CH3:14])[cH:9][c:10]([F:13])[cH:11][cH:12]1

Participants

11

Reactant 10

HCID 222AmmoniaHCID 223AmmoniumHCID 312ChlorideHCID 962WaterHCID 5975Cyanide2×HCID 6228DimethylformamideHCID 23938Palladium2×HCID 32051Zinc(2+)HCID 95417Dibenzylidene acetone3×HCID 967432-Bromo-5-fluorotoluene

Product 1

HCID 38260554-Fluoro-2-methylbenzonitrile

Sources & evidence

ORD record
ord-89fc271493b248bc81488a26ec3318cb
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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