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Acetonitrile → 3-(3-((4,4-Difluorocyclohexyl)methoxy)phenyl)-3-hydroxypropanenitrile

HRID 882495
Notes
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Reaction equation

HRID 882495 reaction equation
CC(C)([O-])C.[K+].[C:7](#[N:9])[CH3:8].[F:10][C:11]1([F:27])[CH2:16][CH2:15][CH:14]([CH2:17][O:18][C:19]2[CH:20]=[C:21]([CH:24]=[CH:25][CH:26]=2)[CH:22]=[O:23])[CH2:13][CH2:12]1.[NH4+].[Cl-]>C1COCC1.CCOC(C)=O>[F:10][C:11]1([F:27])[CH2:16][CH2:15][CH:14]([CH2:17][O:18][C:19]2[CH:20]=[C:21]([CH:22]([OH:23])[CH2:8][C:7]#[N:9])[CH:24]=[CH:25][CH:26]=2)[CH2:13][CH2:12]1
ParticipantsConditionsProcedureWorkupSources & evidenceReaction notes

Participants

7

Reactant 4

HCID 6342AcetonitrileHCID 25517Ammonium ChlorideHCID 23665647Potassium tert-butoxideHCID 580277013-((4,4-Difluorocyclohexyl)methoxy)benzaldehyde

Product 1

HCID 580276203-(3-((4,4-Difluorocyclohexyl)methoxy)phenyl)-3-hydroxypropanenitrile

Reagents, catalysts & solvents 2

HCID 8028
Tetrahydrofuran
Solvent
2×
HCID 8857Ethyl AcetateSolvent

Conditions

Temperature
0 °C

Procedure

Potassium t-butoxide (2.59 mmole, 2.6 ml of a 1.0M solution in THF) was cooled to −50° C. Acetonitrile (0.106 g, 2.59 mmole) was slowly added and stirred for 15 min. Benzaldehyde 143 (0.55 g, 2.16 mmole) in THF (1.0 ml) was added and the reaction was allowed to warm to 0° C. over 30 min. Sat. NH4Cl (20 ml) and EtOAc (30 ml) was added and stirred for 10 min. The organic layer was dried over Na2SO4 and evaporated giving 3-(3-((4,4-difluorocyclohexyl)methoxy)phenyl)-3-hydroxypropanenitrile (144) as an oil. Yield (0.622 g, 97%): 1H NMR (400 MHz, DMSO-d6) δ 7.22 (t, J=7.8 Hz, 1H), 6.96-6.93 (m, 2H), 6.82 (ddd, J=8.2, 2.6, 0.8 Hz, 1H), 5.89 (d, J=4.8 Hz, 2H), 4.85-4.81 (m, 1H), 2.86 (ABd, J=16.4, 5.0 Hz, 1H), 2.77 (ABd, J=16.8, 6.8 Hz, 1H), 2.04-1.96 (m, 2H), 1.88-1.73 (m, 5H), 1.35-1.25 (m, 2H).

Workup

  1. stirringstirred for 10 min
  2. dry with materialThe organic layer was dried over Na2SO4
  3. customevaporated

Sources & evidence

ORD record
ord-ad981190881e4213a580e2c037be5a1e
Source dataset
uspto-grants-2015_03
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US08993807B2

Reaction notes

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On this pageParticipantsConditionsProcedureWorkupSources & evidenceReaction notes