Nitric Acid → 1-(4-hydroxy-2-fluoro-5-nitrophenyl)-1,4-dihydro-4-(3-fluoropropyl)-5H-tetrazol-5-one

반응식

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

참가 물질

반응물 3

HCID 944Nitric Acid

HCID 1118Sulfuric Acid

HCID 189810471-(2-fluoro-4-hydroxyphenyl)-1,4-dihydro-4-(3-fluoropropyl)-5H-tetrazol-5-one

생성물 1

HCID 201460301-(4-hydroxy-2-fluoro-5-nitrophenyl)-1,4-dihydro-4-(3-fluoropropyl)-5H-tetrazol-5-one

출처 및 근거

ORD 기록: ord-d9704e7c7b4f449eab468c6a76324ec4
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D

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