Potassium Cation → 2-Fluoro-4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzonitrile

HRID 1142518Notes

Reaction equation

HRID 1142518 reaction equation
[Br:1][c:2]1[cH:3][c:4]([F:10])[c:5]([C:6]#[N:7])[cH:8][cH:9]1.[CH3:36][C:37]([CH3:38])([C:39]#[CH:40])[OH:41].[CH3:42][O:43][CH2:44][CH2:45][O:46][CH3:47].[Cu:48][I:49].[K+:30].[K+:31].[O-:32][C:33]([O-:34])=[O:35].[OH2:53].[Pd:50]([Cl:51])[Cl:52].[c:11]1([P:12]([c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26][cH:27][cH:28][cH:29]1>>[c:2]1([C:40]#[C:39][C:37]([CH3:36])([CH3:38])[OH:41])[cH:3][c:4]([F:10])[c:5]([C:6]#[N:7])[cH:8][cH:9]1

Participants

10

Reactant 9

HCID 813Potassium Cation2×HCID 962WaterHCID 80711,2-DimethoxyethaneHCID 82582-Methyl-3-butyn-2-olHCID 11776TriphenylphosphineHCID 19660Carbonate IonHCID 24290Palladium ChlorideHCID 24350Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)HCID 7360294-Bromo-2-fluorobenzonitrile

Product 1

HCID 575318852-Fluoro-4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzonitrile

Sources & evidence

ORD record
ord-1c5b6201f0784dd295d9e7b106da29cb
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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