HRID1979898

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID447

3-Chlorobenzoic acid

C7H5ClO2

HCID977

Oxygen

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID70297

Benzenecarboperoxoic acid, 3-chloro-

C7H5ClO3

结构：O.O.O.O.O=C(O[O-])c1cccc(Cl)c1.O=C(O[O-])c1cccc(Cl)c1.[Mg+2]

HCID86739764

未命名化合物

PRODUCTS

生成物

结构：O=C([O-])c1cccc(Cl)c1.O=C([O-])c1cccc(Cl)c1.[Mg+2]

HCID20437619

未命名化合物

HCID86739764

未命名化合物

PROCEDURE

实验过程

These data are consistent with our assignment of the product from Example 1 as magnesium bis(3-chloroperoxybenzoate) tetrahydrate. A reanalysis of this product in deuterated methanol again showed signals at 174.49 and 172.65 ppm. Addition of 4-toluenesulfonic acid to protonate this product resulted in a shift of the signals to 168.05 and 165.88 ppm, features consistent with 3-chlorobenzoic acid and 3-chloroperoxybenzoic acid formed from protonation of magnesium bis(3-chloroperoxybenzoate) tetrahydrate [and the corresponding decomposition product, magnesium bis (3-chlorobenzoate)]. The results show that the product from Example 1 is the same after protonation in solution as the corresponding peroxycarboxylic acid.

WORKUP

后处理

customresulted in a shift of the signals to 168.05 and 165.88 ppm

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-fa55ad41e3fb4d9188366d851a9d9d8d
来源数据集: uspto-grants-1984_11
DOI: 10.6084/m9.figshare.5104873.v1
专利: US04483781
来源说明: uspto-grants-1984_11

反应 SMILES

O=O.O.O.O.O.[Cl:7][C:8]1[CH:9]=[C:10]([CH:15]=[CH:16][CH:17]=1)[C:11]([O:13][O-:14])=[O:12].[Cl:18][C:19]1[CH:20]=[C:21]([CH:26]=[CH:27][CH:28]=1)[C:22](=[O:25])[O:23][O-].[Mg+2:29].C1(C)C=CC(S(O)(=O)=[O:37])=CC=1.[Cl:41][C:42]1[CH:43]=[C:44]([CH:48]=[CH:49][CH:50]=1)[C:45]([OH:47])=[O:46].[Cl:51][C:52]1[CH:53]=[C:54]([CH:59]=[CH:60][CH:61]=1)[C:55]([O:57][OH:58])=[O:56]>>[OH2:12].[OH2:23].[OH2:37].[OH2:46].[Cl:51][C:52]1[CH:53]=[C:54]([CH:59]=[CH:60][CH:61]=1)[C:55]([O:57][O-:58])=[O:56].[Cl:7][C:8]1[CH:9]=[C:10]([CH:15]=[CH:16][CH:17]=1)[C:11](=[O:12])[O:13][O-:14].[Mg+2:29].[Cl:18][C:19]1[CH:20]=[C:21]([CH:26]=[CH:27][CH:28]=1)[C:22]([O-:25])=[O:23].[Cl:41][C:42]1[CH:43]=[C:44]([CH:48]=[CH:49][CH:50]=1)[C:45]([O-:47])=[O:46].[Mg+2:29]