Acetonitrile → HCID 87572359, compound

HRID 2137781Notes

Reaction equation

HRID 2137781 reaction equation
[C:1]([O:2][C:3]([O:4][N:5]1[c:6]2[c:7]([cH:8][c:9]([O:19][c:20]3[c:21]([Cl:26])[cH:22][cH:23][cH:24][cH:25]3)[cH:10][cH:11]2)[CH2:12][CH:13]([NH:14][C:15](=[O:16])[O:17][C:18]([CH3:27])([CH3:28])[CH3:29])[C:30]1=[O:31])=[O:32])([CH3:33])([CH3:34])[CH3:35].[C:77](=[O:78])([O-:79])[O-:80].[CH3:83][C:84]#[N:85].[Cs+:81].[Cs+:82].[OH:69][c:70]1[c:71]([Cl:72])[cH:73][cH:74][cH:75][cH:76]1.[c:36]1([C:42](=[N:43][CH:44]([CH2:45][c:46]2[cH:47][c:48]([F:55])[cH:49][cH:50][c:51]2[N+:52](=[O:53])[O-:54])[C:56](=[O:57])[O:58][C:59]([CH3:60])([CH3:61])[CH3:62])[c:63]2[cH:64][cH:65][cH:66][cH:67][cH:68]2)[cH:37][cH:38][cH:39][cH:40][cH:41]1>>[O:19]([c:20]1[c:21]([Cl:26])[cH:22][cH:23][cH:24][cH:25]1)[c:48]1[cH:47][c:46]([CH2:45][CH:44]([N:43]=[C:42]([c:36]2[cH:37][cH:38][cH:39][cH:40][cH:41]2)[c:63]2[cH:64][cH:65][cH:66][cH:67][cH:68]2)[C:56](=[O:57])[O:58][C:59]([CH3:60])([CH3:61])[CH3:62])[c:51]([N+:52](=[O:53])[O-:54])[cH:50][cH:49]1

Participants

7

Reactant 6

HCID 6342AcetonitrileHCID 72452-ChlorophenolHCID 19660Carbonate IonHCID 104967Cesium cation2×HCID 59627095HCID 59627095, compoundHCID 72342984HCID 72342984, compound

Product 1

HCID 87572359HCID 87572359, compound

Sources & evidence

ORD record
ord-5a5d236795294ed08462a5446bcfdad5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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