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121643-46-7

121643-46-7 Structure

121643-46-7 Structure
IdentificationBack Directory
[Name]

6-chloro-2-Methoxynicotinonitrile
[CAS]

121643-46-7
[Synonyms]

6-chloro-2-Methoxynicotinonitrile
6-chloro-2-methoxy-3-Pyridinecarbonitrile
6-chloro-2-methoxypyridine-3-carbonitrile
3-Pyridinecarbonitrile, 6-chloro-2-methoxy-
[Molecular Formula]

C7H5ClN2O
[MDL Number]

MFCD13659332
[MOL File]

121643-46-7.mol
[Molecular Weight]

168.58
Chemical PropertiesBack Directory
[Boiling point ]

272.1±35.0 °C(Predicted)
[density ]

1.33±0.1 g/cm3(Predicted)
[storage temp. ]

under inert gas (nitrogen or Argon) at 2-8°C
[pka]

-3.30±0.10(Predicted)
[Appearance]

White to off-white Solid
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H319-H302-H335-H312-H315-H332
[Precautionary statements ]

P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P
Spectrum DetailBack Directory
[Spectrum Detail]

6-chloro-2-Methoxynicotinonitrile(121643-46-7)1HNMR
Hazard InformationBack Directory
[Synthesis]

Methanol

67-56-1

Sodium Methoxide

124-41-4

2,6-Dichloronicotinonitrile

40381-90-6

6-chloro-2-Methoxynicotinonitrile

121643-46-7

To a stirred solution of 2,6-dichloronicotinonitrile (0.50 g, 2.89 mmol) in methanol (10 mL) was added sodium methanolate (0.62 g, 2.89 mmol) at room temperature. The reaction mixture was heated to 60 °C and stirred continuously for 12 hours. Upon completion of the reaction, the mixture was cooled to room temperature and concentrated under reduced pressure. Subsequently, the reaction mixture was diluted with deionized water (40 mL) and extracted with ethyl acetate (2 x 75 mL). The organic layers were combined, washed with saturated saline (50 mL), dried over anhydrous sodium sulfate, and finally the solvent was evaporated under reduced pressure. The residue was purified by preparative high-performance liquid chromatography (HPLC) [using an Xbridge Phenyl column (21.2 × 250 mm ID, 5 μm); solvent A: 0.1% aqueous trifluoroacetic acid, solvent B: acetonitrile; gradient elution: 5-25% B, 25 min; flow rate: 20 mL/min] to afford 6-chloro-2-methoxy-3-pyridinecarbonitrile ( 0.48 g, 19% yield) as an off-white solid.1H NMR (400 MHz, CDCl3) δ ppm: 4.08 (s, 3H), 7.01-7.03 (d, J = 7.2 Hz, 1H), 7.80-7.82 (d, J = 8.0 Hz, 1H). lcms (method d): retention time 1.94 min, [M + H]+ m /z 169.2.

[References]

[1] Patent: WO2018/93569, 2018, A1. Location in patent: Page/Page column 100
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