Acetic Acid → 4-(2,6-Dichloro-4-trifluoromethylphenyl)-2-isopropylthioaniline

HRID 2136243Notes

Reaction equation

HRID 2136243 reaction equation
[CH3:2][C:3](=[O:4])[OH:5].[CH3:50][c:51]1[cH:52][cH:53][cH:54][cH:55][cH:56]1.[Cl:31][c:32]1[s:33][c:34](-[c:35]2[cH:36][cH:37][c:38]([C:39]#[N:40])[c:41]([S:42][CH2:43][CH:44]3[CH2:45][CH2:46]3)[cH:47]2)[cH:48][cH:49]1.[Cl:6][c:7]1[c:8](-[c:18]2[cH:19][cH:20][c:21]([N+:28]([O-:29])=[O:30])[c:22]([S:24][CH:25]([CH3:26])[CH3:27])[cH:23]2)[c:9]([Cl:17])[cH:10][c:11]([C:13]([F:14])([F:15])[F:16])[cH:12]1.[Fe:57].[OH2:1]>>[Cl:6][c:7]1[c:8](-[c:18]2[cH:19][cH:20][c:21]([NH2:28])[c:22]([S:24][CH:25]([CH3:26])[CH3:27])[cH:23]2)[c:9]([Cl:17])[cH:10][c:11]([C:13]([F:14])([F:15])[F:16])[cH:12]1

Participants

7

Reactant 6

HCID 176Acetic AcidHCID 962WaterHCID 1140TolueneHCID 23925IronHCID 22170887[5-(2,6-Dichloro-4-trifluoromethylphenyl)-2-nitrophenyl]isopropyl sulfideHCID 221709074-(5-Chlorothiophen-2-yl)-2-cyclopropylmethylthiobenzonitrile

Product 1

HCID 221709304-(2,6-Dichloro-4-trifluoromethylphenyl)-2-isopropylthioaniline

Sources & evidence

ORD record
ord-67a97753e8f74488bedf231fe8baac09
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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