4-(Trifluoromethyl)nicotinic acid
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4-(Trifluoromethyl)nicotinic acid
structure -
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CAS No:
158063-66-2
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Formula:
C7H3Cl2F3N2O
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Chemical Name:
4-(Trifluoromethyl)nicotinic acid
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Synonyms:
4-(Trifluoromethyl)pyridine-3-carboxylic acid;2,6-dichloro-4-(trifluoromethyl)pyridine-3-carboxamide;4-(Trifluoromethyl)-3-pyridinecarboxylic acid;4-Trifluoromethylnicotinic acid;
- Categories:
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CAS No:
4-(Trifluoromethyl)nicotinic acid Basic Attributes
191.11
191.019
-0
04F679X18B
DTXSID60380557
2933399090
Characteristics
50.2
1.3
1.484±0.06 g/cm3(Predicted)
146-148 °C(lit.)
290.4±40.0 °C(Predicted)
129.4ºC
1.517
0.00858mmHg at 25°C
Safety Information
IRRITANT
3
36/37/38
26-36-37/39
Xi
Irritant
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (99.28%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 139 companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-(Trifluoromethyl)nicotinic acid Use and Manufacturing
At room temperature, into 250 ml of a flask containing 1.5 g of Pd/MCM-22 catalyst, 9.5 g of 4-trifluoromethylnicotinamide and 40 ml of an aqueous solution of 25percent sodium hydroxide were added in sequence. The reaction solution was heated to 100 ° C, and the reaction was kept for 4 hours. The solid was dissolved and turned into a pale yellow clear solution. After the reaction was completed, the mixture was cooled to room temperature, adjusted to pH = 2 with concentrated hydrochloric acid, stirred, suction filtered, and the residue was washed with water and dried. White powdery solid 4-trifluoromethylnicotinic acid.(Reference Example 14) Under nitrogen protection 100 g (581 mmol) of 3-cyano-4-trifluoromethylpyridine, 310g 30wtpercent NaOH ethanol solution, 700 mL of EtOH was placed in a three-neck reaction flask with a reflux condenser and stirred at 80 ° C for 10 hours. Most of the EtOH was removed by distillation under reduced pressure, and then 1 L of ethyl acetate and 1 L of water were taken and washed. After removal of the organic phase, the aqueous phase is left and acidified to pH less than 1 with concentrated hydrochloric acid. After extracting 1 L of ethyl acetate for 3 times, the organic phase was concentrated to obtain 100 g (523 mmol) of 4-trifluoromethylnicotinic acid solid in a yield of 90.1percent.(Reference Example 15) (Reference Example 16) In a 500 ml flask, 100 mL of 1-methylpyrrolidone and 2.9 g of sodium hydride were added, and the mixture was cooled to 0 ° C. while stirring, and droppedPlus 1, 1, 1-trifluoro-4-aminobutenone 10 g, the control temperature below 10 , the reaction for 1 hour, Dimethyl 2-methoxymethylenemalonate was added12.5g, the reaction for 4 hours.Then, 200 mL of methanol was added and heated to 65 ° C. After reacting for 3 hours, 300 g of concentrated hydrochloric acid (30percent wt) was added and heated to boiling for 9 hours under reflux. The methanol was distilled off, 300 g of ice water was added, Washed with water and dried to give 6.8 g of a yellow solid in 49percent yield, as a yellow solid.
Environmental transformation -> Pesticide transformation products (metabolite, successor)
TFNA is a known environmental transformation product of Flonicamid.
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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4-(Trifluoromethyl)nicotinic acid
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