Toluene → Isocyanate

HRID 1206558Notes

Reaction equation

HRID 1206558 reaction equation
[CH3:13][c:14]1[c:15]([CH:21]2[CH2:22][CH2:23][N:24]([CH2:27][c:28]3[cH:29][cH:30][c:31]([O:34][c:35]4[c:36]([F:43])[cH:37][c:38]([F:42])[c:39]([F:41])[cH:40]4)[cH:32][cH:33]3)[CH2:25][CH2:26]2)[cH:16][c:17]([NH2:20])[cH:18][cH:19]1.[CH3:44][CH2:45][N:46]([CH2:47][CH3:48])[CH2:49][CH3:50].[CH3:51][c:52]1[cH:53][cH:54][cH:55][cH:56][cH:57]1.[CH3:58][CH2:59][O:60][CH2:61][CH3:62].[Cl:1][C:2]([Cl:3])([O:4][C:5]([O:6][C:7]([Cl:8])([Cl:9])[Cl:10])=[O:11])[Cl:12]>>[C:5](=[O:11])=[N-:20].[CH3:13][c:14]1[c:15]([CH:21]2[CH2:22][CH2:23][N:24]([CH2:27][c:28]3[cH:29][cH:30][c:31]([O:34][c:35]4[c:36]([F:43])[cH:37][c:38]([F:42])[c:39]([F:41])[cH:40]4)[cH:32][cH:33]3)[CH2:25][CH2:26]2)[cH:16][cH:17][cH:18][cH:19]1

Participants

7

Reactant 5

HCID 1140TolueneHCID 3283Diethyl EtherHCID 8471TriethylamineHCID 94429TriphosgeneHCID 69217766HCID 69217766, compound

Product 2

HCID 105034IsocyanateHCID 86604272HCID 86604272, compound

Sources & evidence

ORD record
ord-23d0e6bfea0c46f49e3e68823c81c0fc
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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