HRID690725

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID813

Potassium cation

K+

2 次

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID996

Phenol

C6H6O

HCID11734

2-Chloropropanoic acid

C3H5ClO2

HCID19660

Carbonate

CO3-2

2 次

HCID31275

1,4-Dioxane

C4H8O2

HCID12940613

4-[2-Chloro-4-(trifluoromethyl)phenoxy]phenol

C13H8ClF3O2

PRODUCTS

生成物

结构：CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)O

HCID12906017

2-{4-[2-Chloro-4-(trifluoromethyl)phenoxy]phenoxy}propanoic acid

C16H12ClF3O4

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-cc417ba7dbb349b39b208622ee21b192
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[C:20](=[O:21])([O-:22])[O-:23].[Cl:1][c:2]1[c:3]([O:4][c:5]2[cH:6][cH:7][c:8]([OH:11])[cH:9][cH:10]2)[cH:12][cH:13][c:14]([C:16]([F:17])([F:18])[F:19])[cH:15]1.[Cl:26][CH:27]([C:28](=[O:29])[OH:30])[CH3:31].[K+:24].[K+:25].[Na+:39].[Na+:40].[O-:41][C:42](=[O:43])[O-:44].[O:46]1[CH2:47][CH2:48][O:49][CH2:50][CH2:51]1.[OH2:45].[OH:32][c:33]1[cH:34][cH:35][cH:36][cH:37][cH:38]1>>[Cl:1][c:2]1[c:3]([O:4][c:5]2[cH:6][cH:7][c:8]([O:11][CH:27]([C:28](=[O:29])[OH:30])[CH3:31])[cH:9][cH:10]2)[cH:12][cH:13][c:14]([C:16]([F:17])([F:18])[F:19])[cH:15]1