1-Butanol → Hydrochloric Acid

HRID 166642Notes

Reaction equation

HRID 166642 reaction equation
[C:39](=[O:40])([OH:41])[O-:42].[CH2:47]([OH:48])[CH2:49][CH2:50][CH3:51].[CH2:52]([Cl:53])[Cl:54].[Cl:24][CH2:25][CH2:26][CH2:27][O:28][c:29]1[cH:30][c:31]2[cH:32][cH:33][cH:34][cH:35][c:36]2[cH:37][cH:38]1.[ClH:46].[F:1][c:2]1[cH:3][c:4]([NH:9][CH:10]([CH:11]2[CH2:12][CH2:13][NH:14][CH2:15][CH2:16]2)[c:17]2[cH:18][cH:19][c:20]([F:23])[cH:21][cH:22]2)[cH:5][cH:6][c:7]1[F:8].[I-:45].[Na+:43].[Na+:44]>>[ClH:24].[ClH:46].[F:1][c:2]1[cH:3][c:4]([NH:9][CH:10]([CH:11]2[CH2:12][CH2:13][N:14]([CH2:25][CH2:26][CH2:27][O:28][c:29]3[cH:30][c:31]4[cH:32][cH:33][cH:34][cH:35][c:36]4[cH:37][cH:38]3)[CH2:15][CH2:16]2)[c:17]2[cH:18][cH:19][c:20]([F:23])[cH:21][cH:22]2)[cH:5][cH:6][c:7]1[F:8]

Participants

10

Reactant 8

HCID 2631-ButanolHCID 313Hydrochloric AcidHCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 6344DichloromethaneHCID 30165Iodide IonHCID 116872053-(2-Naphthyloxy)-1-chloropropaneHCID 197720314-[[(3,4-Difluorophenyl)amino](4-fluorophenyl)methyl]piperidine

Product 2

HCID 313Hydrochloric Acid2×HCID 197720123,4-difluoro-N-[(4-fluorophenyl)-[1-(3-naphthalen-2-yloxypropyl)piperidin-4-yl]methyl]aniline

Sources & evidence

ORD record
ord-1a9f5d02e43c453c8a6125efdff0f75b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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