Ethanol → 1-Fluoro-3-nitro-2-(3,3,5,5-tetramethylcyclohex-1-enyl)benzene

HRID 149480Notes

Reaction equation

HRID 149480 reaction equation
[CH3:128][CH2:129][O:130][C:131](=[O:132])[CH3:133].[CH3:135][CH2:136][OH:137].[CH3:19][C:20]1([CH3:21])[C:22]([CH3:23])([CH3:24])[O:25][B:26]([C:27]2=[CH:28][C:29]([CH3:35])([CH3:36])[CH2:30][C:31]([CH3:33])([CH3:34])[CH2:32]2)[O:37]1.[CH3:38][c:39]1[cH:40][cH:41][cH:42][cH:43][cH:44]1.[F:1][c:2]1[c:3]([O:11][S:12]([C:13]([F:14])([F:15])[F:16])(=[O:17])=[O:18])[c:4]([N+:8](=[O:9])[O-:10])[cH:5][cH:6][cH:7]1.[Na+:45].[Na+:46].[O-:47][C:48](=[O:49])[O-:50].[OH2:134].[cH:51]1[cH:52][cH:53][c:54]([P:55]([Pd:56]([P:57]([c:58]2[cH:59][cH:60][cH:61][cH:62][cH:63]2)([c:64]2[cH:65][cH:66][cH:67][cH:68][cH:69]2)[c:70]2[cH:71][cH:72][cH:73][cH:74][cH:75]2)([P:76]([c:77]2[cH:78][cH:79][cH:80][cH:81][cH:82]2)([c:83]2[cH:84][cH:85][cH:86][cH:87][cH:88]2)[c:89]2[cH:90][cH:91][cH:92][cH:93][cH:94]2)[P:95]([c:96]2[cH:97][cH:98][cH:99][cH:100][cH:101]2)([c:102]2[cH:103][cH:104][cH:105][cH:106][cH:107]2)[c:108]2[cH:109][cH:110][cH:111][cH:112][cH:113]2)([c:114]2[cH:115][cH:116][cH:117][cH:118][cH:119]2)[c:120]2[cH:121][cH:122][cH:123][cH:124][cH:125]2)[cH:126][cH:127]1>>[F:1][c:2]1[c:3]([C:27]2=[CH:28][C:29]([CH3:35])([CH3:36])[CH2:30][C:31]([CH3:33])([CH3:34])[CH2:32]2)[c:4]([N+:8](=[O:9])[O-:10])[cH:5][cH:6][cH:7]1

Participants

10

Reactant 9

HCID 702EthanolHCID 923Sodium ion2×HCID 962WaterHCID 1140TolueneHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 200290852-Fluoro-6-nitrophenyl TrifluoromethanesulfonateHCID 231420594,4,5,5-Tetramethyl-2-(3,3,5,5-tetramethylcyclohex-1-en-1-yl)-1,3,2-dioxaborolaneHCID 178420554HCID 178420554, compound

Product 1

HCID 231415691-Fluoro-3-nitro-2-(3,3,5,5-tetramethylcyclohex-1-enyl)benzene

Sources & evidence

ORD record
ord-d81018930e04460db7568786927da616
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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