Acetic Acid → HCID 70001631, compound

HRID 685495Notes

Reaction equation

HRID 685495 reaction equation
[CH3:1][N:2]1[C:3](=[O:35])[CH:4]([NH:22][C:23]([CH2:24][CH2:25][c:26]2[c:27]([Cl:33])[cH:28][c:29]([Cl:32])[cH:30][cH:31]2)=[O:34])[N:5]=[C:6]([c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[c:7]2[c:8]1[cH:9][cH:10][c:11]([N+:13]([O-:14])=[O:15])[cH:12]2.[CH3:36][N:37]1[c:38]2[cH:39][cH:40][c:41]([N+:42]([O-:43])=[O:44])[cH:45][c:46]2[C:47]([c:48]2[cH:49][cH:50][cH:51][cH:52][c:53]2[N+:54]([O-:55])=[O:56])=[N:57][CH:58]([NH:59][C:60](=[O:61])[CH2:62][CH2:63][c:64]2[cH:65][cH:66][c:67]([Cl:68])[cH:69][c:70]2[Cl:71])[C:72]1=[O:73].[CH3:77][C:78](=[O:79])[OH:80].[Cl-:82].[Cl-:84].[Cl-:85].[ClH:74].[Na+:76].[OH-:75].[OH2:81].[Ti+3:83]>>[CH3:1][N:2]1[C:3](=[O:35])[CH:4]([NH:22][C:23]([CH2:24][CH2:25][c:26]2[c:27]([Cl:33])[cH:28][c:29]([Cl:32])[cH:30][cH:31]2)=[O:34])[N:5]=[C:6]([c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[c:7]2[c:8]1[cH:9][cH:10][c:11]([NH2:13])[cH:12]2

Participants

10

Reactant 9

HCID 176Acetic AcidHCID 312Chloride3×HCID 313Hydrochloric AcidHCID 923Sodium ionHCID 961HydroxideHCID 962WaterHCID 5153393TiIIIHCID 18968974HCID 18968974, compoundHCID 18968978HCID 18968978, compound

Product 1

HCID 70001631HCID 70001631, compound

Sources & evidence

ORD record
ord-0dba9ca52e484dd38710518b6a2cf80e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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