HRID1557325

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID962

Water

H2O

HCID2737032

2-Bromo-1-(3,4-difluorophenyl)ethan-1-one

C8H5BrF2O

HCID4352886

3-(4-isopropylphenyl)-3-oxopropanenitrile

C12H13NO

HCID12540175

3-(2,5-Difluorophenyl)-3-oxopropanenitrile

C9H5F2NO

HCID13630728

3-(2,4-Dichlorophenyl)-3-oxopropanenitrile

C9H5Cl2NO

HCID20387494

未命名化合物

HCID20387502

3-(3,4-Dimethylphenyl)-3-oxopropanenitrile

C11H11NO

HCID20387504

3-Oxo-3-{4-[(propan-2-yl)oxy]phenyl}propanenitrile

C12H13NO2

HCID178511850

未命名化合物

PRODUCTS

生成物

HCID2758254

3,4-Difluorobenzoylacetonitrile

C9H5F2NO

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-be09d116959f489eabff830c101d8d62
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

[CH2:113]([O:114][c:115]1[cH:116][c:117]([C:124]([CH2:125][C:126]#[N:127])=[O:128])[cH:118][cH:119][c:120]1[O:121][CH2:122][CH3:123])[CH3:129].[CH2:29]([c:30]1[cH:31][cH:32][cH:33][cH:34][c:35]1[C:36]([CH2:37][C:38]#[N:39])=[O:40])[CH3:41].[CH2:56]([c:57]1[cH:58][c:59]([C:63]([CH2:64][C:65]#[N:66])=[O:67])[cH:60][cH:61][cH:62]1)[CH:68]([CH3:69])[CH3:70].[CH2:84]([O:85][c:86]1[cH:87][c:88]([C:92]([CH2:93][C:94]#[N:95])=[O:96])[cH:89][cH:90][cH:91]1)[CH3:97].[CH3:144][CH2:145][OH:146].[CH3:71][c:72]1[cH:73][c:74]([C:79]([CH2:80][C:81]#[N:82])=[O:83])[cH:75][cH:76][c:77]1[CH3:78].[CH:42]([c:43]1[cH:44][cH:45][c:46]([C:47]([CH2:48][C:49]#[N:50])=[O:51])[cH:52][cH:53]1)([CH3:54])[CH3:55].[CH:98]([O:99][c:100]1[cH:101][cH:102][c:103]([C:104]([CH2:105][C:106]#[N:107])=[O:108])[cH:109][cH:110]1)([CH3:111])[CH3:112].[Cl:16][c:17]1[cH:18][c:19]([Cl:20])[cH:21][cH:22][c:23]1[C:24]([CH2:25][C:26]#[N:27])=[O:28].[F:130][c:131]1[cH:132][cH:133][c:134]([F:135])[cH:136][c:137]1[C:138]([CH2:139][C:140]#[N:141])=[O:142].[F:1][c:2]1[cH:3][c:4]([C:5]([CH2:6][Br:7])=[O:8])[cH:9][cH:10][c:11]1[F:12].[Na:13][C:14]#[N:15].[OH2:143]>>[F:1][c:2]1[cH:3][c:4]([C:5]([CH2:6][C:14]#[N:15])=[O:8])[cH:9][cH:10][c:11]1[F:12]