Dichloromethane → Trifluoroacetic acid

HRID 1132847Notes

Reaction equation

HRID 1132847 reaction equation
[Cl:58][CH2:59][Cl:60].[F:1][c:2]1[cH:3][c:4]([NH:16][c:17]2[n:18][cH:19][c:20]([N+:26](=[O:27])[O-:28])[c:21]([S:23][C:24]#[N:25])[n:22]2)[c:5]([NH:8][C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[cH:6][cH:7]1.[F:29][c:30]1[cH:31][cH:32][c:33]2[n:34][cH:35][n:36](-[c:37]3[n:38][c:39]([S:40][C:41]#[N:42])[c:43]([N+:44]([O-:45])=[O:46])[cH:47][n:48]3)[c:49]2[cH:50]1.[F:51][C:52]([C:53](=[O:54])[OH:55])([F:56])[F:57]>>[F:1][c:2]1[cH:3][c:4]([NH:16][c:17]2[n:18][cH:19][c:20]([N+:26](=[O:27])[O-:28])[c:21]([S:23][C:24]#[N:25])[n:22]2)[c:5]([NH2:8])[cH:6][cH:7]1.[F:51][C:52]([C:53](=[O:54])[OH:55])([F:56])[F:57]

Participants

6

Reactant 4

HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 59704889tert-Butyl 4-fluoro-2-(5-nitro-4-thiocyanatopyrimidin-2-ylamino)phenylcarbamateHCID 597049556-Fluoro-1-(5-nitro-4-thiocyanatopyrimidin-2-yl)-1H-benzo[d]imidazole

Product 2

HCID 6422Trifluoroacetic acidHCID 598463355-fluoro-N1-(5-nitro-4-thiocyanatopyrimidin-2-yl)benzene-1,2-diamine

Sources & evidence

ORD record
ord-662ace62e8f84998975ae6dd84bb5cc6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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