HRID305728

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID175

Acetate

C2H3O2-

2 次

HCID813

Potassium cation

K+

2 次

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID9447

Benzoic acid, 5-chloro-2-hydroxy-

C7H5ClO3

HCID19660

Carbonate

CO3-2

HCID105144

Palladium(2+)

Pd+2

HCID2733267

2-Methylphenylboronic acid

C7H9BO2

结构：COc1ccc(S(=O)(=O)[O-])c(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1

HCID86314534

未命名化合物

PRODUCTS

生成物

HCID4192838

2-hydroxy-5-(2-methylphenyl)benzoic Acid

C14H12O3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-c44a21364ba94e97888ffac03df5d764
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (8/10)

反应 SMILES

[CH3:12][c:13]1[c:14]([B:19]([OH:20])[OH:21])[cH:15][cH:16][cH:17][cH:18]1.[CH:28]1([P:29]([CH:30]2[CH2:31][CH2:32][CH2:33][CH2:34][CH2:35]2)[c:36]2[cH:37][cH:38][cH:39][cH:40][c:41]2-[c:42]2[c:43]([O:44][CH3:45])[cH:46][cH:47][c:48]([S:49]([O-:50])(=[O:51])=[O:52])[c:53]2[O:54][CH3:55])[CH2:56][CH2:57][CH2:58][CH2:59][CH2:60]1.[Cl:1][c:2]1[cH:3][cH:4][c:5]([OH:11])[c:6]([C:7](=[O:8])[OH:9])[cH:10]1.[K+:22].[K+:23].[Na+:61].[O-:24][C:25]([O-:26])=[O:27].[O-:64][C:65]([CH3:66])=[O:67].[O-:68][C:69]([CH3:70])=[O:71].[OH2:62].[Pd+2:63]>>[c:2]1(-[c:14]2[c:13]([CH3:12])[cH:18][cH:17][cH:16][cH:15]2)[cH:3][cH:4][c:5]([OH:11])[c:6]([C:7](=[O:8])[OH:9])[cH:10]1