HRID189103

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID311

Citric acid

C6H8O7

HCID312

Chloride

Cl-

2 次

HCID813

Potassium cation

K+

HCID888

Magnesium cation

Mg+2

HCID1140

Toluene

C7H8

HCID6228

N,N-Dimethylformamide

C3H7NO

HCID6318

4-Chlorobenzoic acid

C7H5ClO2

HCID8471

Triethylamine

C6H15N

HCID8857

Ethyl acetate

C4H8O2

HCID24386

Thionyl chloride

Cl2OS

HCID3595298

未命名化合物

PRODUCTS

生成物

HCID101336

Benzenepropanoic acid, 4-chloro-beta-oxo-, ethyl ester

C11H11ClO3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-8fedcee68a34430791f38c8d64202d98
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:4]([CH2:5][C:6](=[O:7])[O-:8])(=[O:9])[O:10][CH2:11][CH3:12].[CH3:41][CH2:42][O:43][C:44](=[O:45])[CH3:46].[CH3:47][c:48]1[cH:49][cH:50][cH:51][cH:52][cH:53]1.[CH3:54][N:55]([CH3:56])[CH:57]=[O:58].[CH3:59][CH2:60][N:61]([CH2:62][CH3:63])[CH2:64][CH3:65].[Cl-:1].[Cl-:3].[K+:13].[Mg+2:2].[OH:14][C:15](=[O:16])[c:17]1[cH:18][cH:19][c:20]([Cl:21])[cH:22][cH:23]1.[OH:28][C:29]([CH2:30][C:31]([C:32](=[O:33])[OH:34])([CH2:35][C:36](=[O:37])[OH:38])[OH:39])=[O:40].[S:24]([Cl:25])([Cl:26])=[O:27]>>[C:4]([CH2:5][C:6](=[O:8])[c:17]1[cH:18][cH:19][c:20]([Cl:21])[cH:22][cH:23]1)(=[O:9])[O:10][CH2:11][CH3:12]