Potassium Cation → 4,2'-Difluoro-5'-nitrobiphenyl-2-carbonitrile

HRID 120347Notes

Reaction equation

HRID 120347 reaction equation
[Br:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][c:7]([F:10])[cH:8][cH:9]1.[C:32]([P:33]([C:34]([CH3:35])([CH3:36])[CH3:37])[C:38]([CH3:39])([CH3:40])[CH3:41])([CH3:42])([CH3:43])[CH3:44].[CH2:51]1[O:52][CH2:53][CH2:54][O:55][CH2:56]1.[F-:30].[F:11][c:12]1[c:13]([B:21]2[O:22][C:23]([CH3:24])([CH3:25])[C:26]([CH3:27])([CH3:28])[O:29]2)[cH:14][c:15]([N+:18](=[O:19])[O-:20])[cH:16][cH:17]1.[K+:31].[Na+:58].[O:45]1[CH2:46][CH2:47][CH2:48][CH2:49]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.[O:79]=[C:80]([CH:81]=[CH:82][c:83]1[cH:84][cH:85][cH:86][cH:87][cH:88]1)[CH:89]=[CH:90][c:91]1[cH:92][cH:93][cH:94][cH:95][cH:96]1.[O:97]=[C:98]([CH:99]=[CH:100][c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)[CH:107]=[CH:108][c:109]1[cH:110][cH:111][cH:112][cH:113][cH:114]1.[OH-:57].[OH2:50].[Pd:59].[Pd:60]>>[c:2]1(-[c:13]2[c:12]([F:11])[cH:17][cH:16][c:15]([N+:18](=[O:19])[O-:20])[cH:14]2)[c:3]([C:4]#[N:5])[cH:6][c:7]([F:10])[cH:8][cH:9]1

Participants

13

Reactant 12

HCID 813Potassium CationHCID 923Sodium ionHCID 961HydroxideHCID 962WaterHCID 8028TetrahydrofuranHCID 23938Palladium2×HCID 28179Fluoride IonHCID 312751,4-DioxaneHCID 83681Tris(1,1-dimethylethyl)phosphineHCID 936542-Bromo-5-fluorobenzonitrileHCID 95417Dibenzylidene acetone3×HCID 38332972-Fluoro-5-nitrophenylboronic acid, pinacol ester

Product 1

HCID 112424114,2'-Difluoro-5'-nitrobiphenyl-2-carbonitrile

Sources & evidence

ORD record
ord-e12102c341a24bcc9f1ff8ddab9ca5dd
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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