3,4-Xylenethiol → 6-[4-(3,4-Dimethyl-phenylmercapto)-butoxy]-4H-3,1-benzoxazin-2-one

HRID 291349Notes

Reaction equation

HRID 291349 reaction equation
[CH3:18][c:19]1[cH:20][c:21]([SH:26])[cH:22][cH:23][c:24]1[CH3:25].[Cl:1][CH2:2][CH2:3][CH2:4][CH2:5][O:6][c:7]1[cH:8][cH:9][c:10]2[c:11]([cH:17]1)[CH2:12][O:13][C:14](=[O:16])[NH:15]2>>[CH2:2]([CH2:3][CH2:4][CH2:5][O:6][c:7]1[cH:8][cH:9][c:10]2[c:11]([cH:17]1)[CH2:12][O:13][C:14](=[O:16])[NH:15]2)[S:26][c:21]1[cH:20][c:19]([CH3:18])[c:24]([CH3:25])[cH:23][cH:22]1

Participants

3

Reactant 2

HCID 877993,4-XylenethiolHCID 132605016-(4-Chlorobutoxy)-1,4-dihydro-2H-3,1-benzoxazin-2-one

Product 1

HCID 132605426-[4-(3,4-Dimethyl-phenylmercapto)-butoxy]-4H-3,1-benzoxazin-2-one

Sources & evidence

ORD record
ord-e04775965e7e4eb9bb48f3cdd98eb173
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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