6-Trifluoromethylnicotinic acid
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6-Trifluoromethylnicotinic acid
structure -
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CAS No:
231291-22-8
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Formula:
C7H4F3NO2
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Chemical Name:
6-Trifluoromethylnicotinic acid
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Synonyms:
3-Pyridinecarboxylic acid,6-(trifluoromethyl)-;6-(Trifluoromethyl)-3-pyridinecarboxylic acid;6-Trifluoromethylnicotinic acid;2-Trifluoromethyl-5-pyridinecarboxylic acid
- Categories:
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CAS No:
6-Trifluoromethylnicotinic acid Basic Attributes
191.11
191.11
1312995-182-4
727682
DTXSID20380558
2933399090
Characteristics
50.2
1.3
off-white solid
1.5±0.1 g/cm3
188-189 °C @ Solvent: Chloroform, Methanol
259.3°C at 760 mmHg
110.6±27.3 °C
1.475
0.007mmHg at 25°C
Safety Information
IRRITANT
NONH for all modes of transport
3
36/37/38
26-36
Xi
Irritant
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (100%): 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 203 companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
6-Trifluoromethylnicotinic acid Use and Manufacturing
In a 10L three-necked flask was charged water 1420g, sulfuric acid 2440g, glacial acetic acid 150mL slowly added 6- (trifluoromethyl) nicotinonitrile 870g (5mol).Reflux overnight reaction.Cool, add ice and cool with ice-brine to precipitate a white solid.The filtrate was extracted with ethyl acetate. The organic phases were combined, washed twice with water and the organic phase was dried to dryness and acid-washed to give 930 g of 6-(trifluoromethyl)-3-picolinic acid as a beige solid. The yield was 97.3percent.In a 10 L three-necked flask, 1420 g of water, 2440 g of sulfuric acid and 150 mL of glacial acetic acid were added, and 870 g (5 mol) of 6- (trifluoromethyl) nicotinonitrile was added slowly.Reflux overnight reaction. Cooling, adding ice cubes, and cooling with ice brine, precipitating a white solid was filtered, the filtrate was extracted with ethyl acetate, the organic phases were combined, washed twice with water, the organic phase was dried and swirled, The residue was acid washed to give 930 g of 5- (trifluoromethyl) picolinic acid as an off-white solid in a yield of 97.3percent.In a 10 L three-necked flask, 1420 g of water, 2440 g of sulfuric acid, and 150 mL of glacial acetic acid were added, and 870 g (5 mol) of 6-(trifluoromethyl)nicotinonitrile was slowly added thereto.The reaction was refluxed overnight.The temperature was lowered, ice was added, and cooled with iced brine to precipitate a white solid.After filtration, the filtrate was extracted with ethyl acetate. The organic phases were combined and washed twice with water. The organic phase was dried by rotary evaporation and the acid eluted to give 930 g of 6-(trifluoromethyl)picolinic acid as an off-white solid. The yield was 97.3percent.
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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