Acetic Acid → HCID 178478216, compound

HRID 215049Notes

Reaction equation

HRID 215049 reaction equation
[CH3:93][C:94](=[O:95])[OH:96].[Cl:1][c:2]1[c:3]([O:4][c:5]2[c:6]([CH2:7][O:8][CH2:9][CH:10]3[CH2:11][c:12]4[c:13]([n:14]([C:17]([c:18]5[cH:19][cH:20][cH:21][cH:22][cH:23]5)([c:24]5[cH:25][cH:26][cH:27][cH:28][cH:29]5)[c:30]5[cH:31][cH:32][cH:33][cH:34][cH:35]5)[cH:15][n:16]4)[CH2:36][CH2:37]3)[cH:38][cH:39][cH:40][cH:41]2)[cH:42][cH:43][c:44]([Cl:46])[cH:45]1.[Cl:47][c:48]1[cH:49][c:50]([Cl:51])[cH:52][cH:53][c:54]1[O:55][c:56]1[cH:57][cH:58][cH:59][cH:60][c:61]1[CH2:62][O:63][CH2:64][CH:65]1[CH2:66][CH2:67][c:68]2[n:69][cH:70][n:71]([C:72]([c:73]3[cH:74][cH:75][cH:76][cH:77][cH:78]3)([c:79]3[cH:80][cH:81][cH:82][cH:83][cH:84]3)[c:85]3[cH:86][cH:87][cH:88][cH:89][cH:90]3)[c:91]2[CH2:92]1.[OH2:97]>>[Cl:1][c:2]1[c:3]([O:4][c:5]2[c:6]([CH2:7][O:8][CH2:9][CH:10]3[CH2:11][c:12]4[c:13]([nH:14][cH:15][n:16]4)[CH2:36][CH2:37]3)[cH:38][cH:39][cH:40][cH:41]2)[cH:42][cH:43][c:44]([Cl:46])[cH:45]1

Participants

5

Reactant 4

HCID 176Acetic AcidHCID 962WaterHCID 23001233HCID 23001233, compoundHCID 23001270HCID 23001270, compound

Product 1

HCID 178478216HCID 178478216, compound

Sources & evidence

ORD record
ord-a45c2a7c21ec49cb9b1a21b0b697a89c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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