ChemicalBook--->CAS DataBase List--->1221171-98-7

1221171-98-7

1221171-98-7 Structure

1221171-98-7 Structure
IdentificationBack Directory
[Name]

2-(trifluoroMethoxy)isonicotinic acid
[CAS]

1221171-98-7
[Synonyms]

2-(trifluoroMethoxy)isonicotinic acid
4-Pyridinecarboxylic acid, 2-(trifluoromethoxy)-
[Molecular Formula]

C7H4F3NO3
[MDL Number]

MFCD22571789
[MOL File]

1221171-98-7.mol
[Molecular Weight]

207.11
Chemical PropertiesBack Directory
[Melting point ]

149-152 °C(Solv: chloroform (67-66-3))
[Boiling point ]

315.3±37.0 °C(Predicted)
[density ]

1.527±0.06 g/cm3(Predicted)
[storage temp. ]

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

2.99±0.10(Predicted)
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H302-H335-H319
[Precautionary statements ]

P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Hazard InformationBack Directory
[Synthesis]

2-chloro-6-(trifluoroMethoxy)isonicotinic acid

1221171-97-6

2-(trifluoroMethoxy)isonicotinic acid

1221171-98-7

Palladium catalyst (10% loaded on charcoal, 330 mg) was added to a solution of 2-chloro-6-trifluoromethoxyisonicotinic acid (43, 1.1 g, 4.55 mmol) and ammonium formate (574 mg, 9.1 mmol, 2 eq.) in methanol (8 mL) at 25 °C and mixed by stirring. The reaction mixture was stirred continuously at 55 °C for 16 hours. After completion of the reaction, filtration was carried out and the filtrate was concentrated by evaporation. The residue was partitioned between ethyl acetate (2 x 15 mL) and 2.0 M hydrochloric acid (20 mL) for extraction. The organic layers were combined, dried over sodium sulfate and evaporated to give the pure product 2-trifluoromethoxyisonicotinic acid (44,760 mg, 3.7 mmol, 81% yield) as a white powder with a melting point of 149-152°C. 1H NMR (CD3OD, 300 MHz): δ=8.39 (d, J=5.1 Hz, 1H), 7.77 (dd, J=5.1,1.0 Hz, 1H), 7.51 (d, J=1.0 Hz, 1H).19F NMR ((CD3)2CO, 282 MHz): δ=-57.6.13C NMR (CD3OD, 75 MHz): δ=164.9,157.2,148.4,143.3,121.8,120.3 (q, J=260 Hz). 112.5. Elemental analysis (C7H4F3NO3, Mr=207): calculated values C 40.59%, H 1.95%, N 6.76%; measured values C 40.28%, H 2.21%, N 6.67%.

[References]

[1] Patent: WO2010/40461, 2010, A1. Location in patent: Page/Page column 45
[2] European Journal of Organic Chemistry, 2010, # 31, p. 6043 - 6066
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