Ethanol → HCID 22288385, compound
Reaction equation
[C:80](=[O:81])([OH:82])[O-:83].[CH2:32]([O:33][C:34](=[O:35])[n:37]1[n:38][c:39](-[c:46]2[cH:47][cH:48][c:49]([C:51](=[O:52])[O:53][CH2:54][CH3:55])[s:50]2)[cH:40][c:41]1[C:42]([F:43])([F:44])[F:45])[CH3:36].[CH2:56]([O:57][C:58]([n:59]1[c:60](-[c:61]2[s:62][c:63]([C:64]([O:65][CH2:66][CH3:67])=[O:68])[cH:69][cH:70]2)[cH:71][c:72]([C:73]([F:74])([F:75])[F:76])[n:77]1)=[O:78])[CH3:79].[CH2:7]([Li:8])[CH2:9][CH2:10][CH3:11].[CH2:86]1[O:87][CH2:88][CH2:89][O:90][CH2:91]1.[CH2:95]1[O:96][CH2:97][CH2:98][CH2:99]1.[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH3:6].[CH3:92][CH2:93][OH:94].[Cl:26][C:27]([O:28][CH2:29][CH3:30])=[O:31].[Na+:84].[OH2:85].[s:12]1[cH:13][cH:14][cH:15][c:16]1-[c:17]1[cH:18][c:19]([C:20]([F:21])([F:22])[F:23])[nH:24][n:25]1>>[nH:37]1[n:38][c:39](-[c:46]2[cH:47][cH:48][c:49]([C:51](=[O:52])[O:53][CH2:54][CH3:55])[s:50]2)[cH:40][c:41]1[C:42]([F:43])([F:44])[F:45]Participants
13
Reactant 12
HCID 702Ethanol
HCID 769Bicarbonate Ion
HCID 923Sodium ion
HCID 962Water
HCID 8028Tetrahydrofuran
HCID 8058Hexane
HCID 10928Ethyl chloroformate
HCID 312751,4-Dioxane
HCID 6127325-(Thiophen-2-yl)-3-(trifluoromethyl)-1H-pyrazole
HCID 22288383HCID 22288383, compound
HCID 22288398HCID 22288398, compound
HCID 178418339ButyllithiumProduct 1
Sources & evidence
- ORD record
- ord-9063cad305bc4a97b60d1b714fe0bbc3
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (7/10)
Reaction notes
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