2-(Trifluoromethyl)nicotinic acid
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2-(Trifluoromethyl)nicotinic acid
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CAS No:
131747-43-8
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Formula:
C7H4F3NO2
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Chemical Name:
2-(Trifluoromethyl)nicotinic acid
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Synonyms:
2-(TRIFLUOROMETHYL)NICOTINIC ACID;2-(TRIFLUOROMETHYL)PYRIDINE-3-CARBOXYLI&;2-(Trifluoromethyl)pyridine-3-carboxylic acid;2-(TRIFLUOROMETHYL)-3-PYRIDINECARBOXYLIC ACID;2-(Trifluoromethyl)nicotinic acid ,98%;3-Pyridinecarboxylic acid, 2-(trifluoroMethyl)-;2-(trifluoroMethyl)pyridin-3-carboxylic acid;2-(Trifluoromethyl)pyridine-3-carboxylic acid, 3-Carboxy-2-(trifluoromethyl)pyridine
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CAS No:
Characteristics
50.2
1.3
1.484±0.06 g/cm3(Predicted)
184-188 °C
259.9±40.0 °C(Predicted)
111.0±27.3 °C
1.475
0.00642mmHg at 25°C
Safety Information
IRRITANT
NONH for all modes of transport
3
22-36/37/38
26-37
Xi,Xn
Irritant
P301 + P310
H301
|Danger|H301 (18.72%): Toxic if swallowed [Danger Acute toxicity, oral]|P264, P270, P273, P301+P310, P321, P330, P391, P405, and P501|Aggregated GHS information provided by 203 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-(Trifluoromethyl)nicotinic acid Use and Manufacturing
In a 250ml flask, sodium hydroxide solution (310 g, 7 percent) and ethyl 2-trifluoromethyl nicotinate (lOOg) were taken. The temperature of the reaction mass was raised to 100°C and was maintained for 1 hours. The progress of the reaction was monitored by gas chromatography. After 99percent conversion, the reaction mass was cooled and neutralized with hydrochloric acid (61 g, 30 percent). It was then filtered and washed with water to obtain title compound. (0068) Yield (percent) = 97 (0069) Purity (percent) = 99.5To a stirred solution of 2-[2-chloro-4-[[6- (trifluoromethyl)pyridine-3-yl]ethynyl]phenyl]-2, 2-difluoro-1-(methyl)ethylamine (130mg), 2- (trifluoromethyl)nicotinic acid (74mg), triethylamine (0.5ml) and 4-(dimethylamino)pyridine (5mg) in dichloromethane (1 ml) was added 0-(benzotriazol-1-yl)-1 , 1 , 3, 3-tetramethyluronium tetrafluoroborate (170mg). After stirring at room temperature for 16h, water (10ml) was added, and then extracted with ethyl acetate (10ml x 1 ). The organic extracts were washed with 1 M aqueous hydrochloric acid (10ml x 2) and brine, dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography eluted with ethyl acetate-hexane (0:100 to 25:75 gradient composition) to afford the title compound as a colorless resin (45mg). NMR (CDCIs, Me4Si, 300MHz) 68.8-8.85 (m, 1 H), 8.7-8.75 (m, 1 H), 7.95-8.25 (m, 1 H), 7.65-7.75 (m, 3H), 7.55-7.6 (m, 1 H), 7.5-7.55 (m, 2H), 5.9-6.05 (m, 1 H), 5.35-5.55 (m, 1 H), 1.34 (d, J=6.7Hz, 3H).
A intermediate for agrochemical fungicides
Computed Properties
Molecular Weight:191.11
XLogP3:1.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:1
Exact Mass:191.01941286
Monoisotopic Mass:191.01941286
Topological Polar Surface Area:50.2
Heavy Atom Count:13
Complexity:204
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Business licensedTrader Supplier of pregabalin,Tirzepatide,Retatrutide,Food Additives,semaglutide,Cosmetics material,Food additive,Chemical intermediate,Active pharmaceutical ingredientsInquiryCAS No.: 131747-43-8Grade: Pharmaceutical GradeContent: 99.9%
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2-(Trifluoromethyl)nicotinic acid
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