Toluene → 2-[2-(4-Ethoxyphenyl)-3,3,3-trifluoropropoxy]-2-(3-phenoxyphenyl)acetonitrile

반응식

[C-:32]#[N:33].[CH3:34][c:35]1[cH:36][cH:37][cH:38][cH:39][cH:40]1.[F:1][C:2]([CH:3]([CH2:4][O:5][CH:6]([c:7]1[cH:8][c:9]([O:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:10][cH:11][cH:12]1)[Br:20])[c:21]1[cH:22][cH:23][c:24]([O:27][CH2:28][CH3:29])[cH:25][cH:26]1)([F:30])[F:31]>>[F:1][C:2]([CH:3]([CH2:4][O:5][CH:6]([c:7]1[cH:8][c:9]([O:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:10][cH:11][cH:12]1)[C:32]#[N:33])[c:21]1[cH:22][cH:23][c:24]([O:27][CH2:28][CH3:29])[cH:25][cH:26]1)([F:30])[F:31]

참가 물질

반응물 3

HCID 1140Toluene

HCID 5975Cyanide

HCID 19753527(2RS)-1,1,1-trifluoro-2-(4-ethoxyphenyl)-3-[(RS)-alpha-bromo-3-phenoxybenzyloxy]-propane

생성물 1

HCID 197535182-[2-(4-Ethoxyphenyl)-3,3,3-trifluoropropoxy]-2-(3-phenoxyphenyl)acetonitrile

출처 및 근거

ORD 기록: ord-ef5e5d7de7e041378e5be4355c5fbb78
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D

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