Acetone → Cyclohexylammonium Ion

HRID 124090Notes

Reaction equation

HRID 124090 reaction equation
[CH3:39][C:40](=[O:41])[CH3:42].[CH:24]1([NH3+:30])[CH2:25][CH2:26][CH2:27][CH2:28][CH2:29]1.[Cl:1][CH2:2][CH2:3][N:4]([P:5]1(=[O:13])[O:6][CH:7]([CH3:12])[CH2:8][CH:9]([OH:11])[NH:10]1)[CH2:14][CH2:15][Cl:16].[OH2:38].[OH:31][C:32]([C:33]([Cl:34])([Cl:35])[Cl:36])=[O:37].[SH:17][CH2:18][CH2:19][S:20](=[O:21])(=[O:22])[O-:23]>>[CH:24]1([NH3+:30])[CH2:25][CH2:26][CH2:27][CH2:28][CH2:29]1.[Cl:1][CH2:2][CH2:3][N:4]([P:5]1(=[O:13])[O:6][CH:7]([CH3:12])[CH2:8][CH:9]([S:17][CH2:18][CH2:19][S:20](=[O:21])(=[O:22])[OH:23])[NH:10]1)[CH2:14][CH2:15][Cl:16]

Participants

8

Reactant 6

HCID 180AcetoneHCID 962WaterHCID 40772-MercaptoethanesulfonateHCID 6421Trichloroacetic AcidHCID 1549093Cyclohexylammonium IonHCID 230498752-(bis-(2-chloroethyl)-amino)-4-hydroxy-6-methyl-tetrahydro-2H-1,3,2-oxazaphosphorin-2-oxide

Product 2

HCID 1549093Cyclohexylammonium IonHCID 130559992-[[2-[Bis(2-chloroethyl)amino]-6-methyl-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonic acid

Sources & evidence

ORD record
ord-8ec97dd4d6c24d00b52b70c89320bafd
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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