Acetic Acid → Ethyl 4-hydroxy-4-(4-methyl-2-nitrophenyl)-2-butynoate

HRID 123546Notes

Reaction equation

HRID 123546 reaction equation
[CH2:16]([c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)[CH3:23].[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]#[CH:7].[CH3:29][CH2:30][CH2:31][CH2:32][CH2:33][CH2:34][CH3:35].[CH3:36][c:37]1[cH:38][c:39]([N+:45](=[O:46])[O-:47])[c:40]([CH:41]=[O:42])[cH:43][cH:44]1.[CH3:50][C:51](=[O:52])[OH:53].[CH:8]([N-:9][CH:10]([CH3:11])[CH3:12])([CH3:13])[CH3:14].[Cl-:48].[Li+:15].[NH4+:49].[O:24]1[CH2:25][CH2:26][CH2:27][CH2:28]1.[O:54]1[CH2:55][CH2:56][CH2:57][CH2:58]1.[OH2:59]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]#[C:7][CH:41]([c:40]1[c:39]([N+:45](=[O:46])[O-:47])[cH:38][c:37]([CH3:36])[cH:44][cH:43]1)[OH:42]

Participants

12

Reactant 11

HCID 176Acetic AcidHCID 223AmmoniumHCID 312ChlorideHCID 962WaterHCID 7500EthylbenzeneHCID 8028Tetrahydrofuran2×HCID 8900HeptaneHCID 12182Ethyl propiolateHCID 28486Lithium ionHCID 5904464-Methyl-2-nitrobenzaldehydeHCID 5062348Diisopropylamide

Product 1

HCID 18937622Ethyl 4-hydroxy-4-(4-methyl-2-nitrophenyl)-2-butynoate

Sources & evidence

ORD record
ord-1ca1ea8c06c64dbabb4b56678f8cc7d2
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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