Acetic Acid → 1-(4-Fluorophenyl)-4-oxocyclohexanecarbonitrile

HRID 117282

반응식

[C:1]([O:2][CH3:3])(=[O:4])[CH:5]1[C:6](=[O:20])[CH2:7][CH2:8][C:9]([c:11]2[cH:12][cH:13][c:14]([F:17])[cH:15][cH:16]2)([C:18]#[N:19])[CH2:10]1.[CH3:26][C:27](=[O:28])[OH:29].[S:21](=[O:22])(=[O:23])([OH:24])[OH:25]>>[CH2:5]1[C:6](=[O:20])[CH2:7][CH2:8][C:9]([c:11]2[cH:12][cH:13][c:14]([F:17])[cH:15][cH:16]2)([C:18]#[N:19])[CH2:10]1

참가 물질

반응물 3

HCID 176Acetic Acid

HCID 1118Sulfuric Acid

HCID 12230235Methyl 5-cyano-5-(4-fluorophenyl)-2-oxocyclohexanecarboxylate

생성물 1

HCID 918051-(4-Fluorophenyl)-4-oxocyclohexanecarbonitrile

출처 및 근거

ORD 기록: ord-58880abf03a045249b2d3256ee31ffa9
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI: 10.1039/C8SC04228D

연결된 노트

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