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4-(Trifluoromethyl)nicotinic acid
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Name

4-(Trifluoromethyl)nicotinic acid

 EINECS -0
CAS No. 158063-66-2 Density 1.484 g/cm3
PSA 50.19000 LogP 1.79860
Solubility N/A Melting Point 146-148 °C(lit.)
Formula C7H4F3NO2 Boiling Point 290.4 °C at 760 mmHg
Molecular Weight 191.109 Flash Point 129.4 °C
Transport Information N/A Appearance N/A
Safety 26-36-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 158063-66-2 (4-(Trifluoromethyl)nicotinic acid) Hazard Symbols IrritantXi
Synonyms

4-Trifluoromethylnicotinicacid;4-Trifluoromethylpyridine-3-carboxylic acid;

Article Data 17

4-(Trifluoromethyl)nicotinic acid Synthetic route

158062-71-6

4-trifluoromethyl-3-pyridinecarboxamide

158063-66-2

4-(trifluoromethyl)nicotinic acid

Conditions
ConditionsYield
With sodium hydroxide In water at 100℃; for 4h; Concentration;99.1%
Stage #1: 4-trifluoromethyl-3-pyridinecarboxamide With hydrogenchloride; water for 5h; Heating / reflux;
Stage #2: With sodium carbonate In water pH=3;		89.7%
With sodium hydroxide at 100℃; for 5h;
13600-43-6

4-(trifluoromethyl)nicotinonitrile

158063-66-2

4-(trifluoromethyl)nicotinic acid

Conditions
ConditionsYield
With water; sodium hydroxide at 100℃; Temperature;98.3%
With sodium hydroxide In ethanol at 80℃; for 10h; Temperature; Inert atmosphere;90.1%
Stage #1: 4-(trifluoromethyl)nicotinonitrile With potassium hydroxide; water In water; ethylene glycol at 200℃; for 4h;
Stage #2: With hydrogenchloride In water; ethylene glycol at 20℃;		84%
With sulfuric acid In water at 110℃; for 12h;
590371-81-6

2-chloro-4-(trifluoromethyl)pyridine-3-carboxylic acid

158063-66-2

4-(trifluoromethyl)nicotinic acid

Conditions
ConditionsYield
With ammonium formate; 10% palladium on active carbon In methanol at 25℃; for 0.25h;89%

N-(2-methoxycarbonylvinyl)-4,4,4-trifluoro-3-one-1-butenamine

158063-66-2

4-(trifluoromethyl)nicotinic acid

Conditions
ConditionsYield
Stage #1: N-(2-methoxycarbonylvinyl)-4,4,4-trifluoro-3-oxo-1-butenamine With sodium methylate In methanol at 20 - 65℃; for 7h; Inert atmosphere;
Stage #2: With water at 20℃; for 12h;		86.2%
Stage #1: N-(2-methoxycarbonylvinyl)-4,4,4-trifluoro-3-oxo-1-butenamine With sodium methylate In methanol for 6.5h; Reflux;
Stage #2: With water; sodium hydroxide In methanol at 50℃; Time;		75%
With sodium methylate In methanol at 20℃; for 6.5h; Time; Reflux;
3796-24-5

4-trifluoromethylpyridine

124-38-9

carbon dioxide

158063-66-2

4-(trifluoromethyl)nicotinic acid

Conditions
ConditionsYield
With 2,2,6,6-tetramethylpiperidinyl-lithium In tetrahydrofuran at -75℃; for 2h;84%
124-38-9

carbon dioxide

625115-02-8

3-iodo-4-(trifluoromethyl)pyridine

158063-66-2

4-(trifluoromethyl)nicotinic acid

Conditions
ConditionsYield
With n-butyllithium In tetrahydrofuran; hexane at -75℃; for 0.0333333h;81%

N-2-methoxycarbonylvinyl 4,4,4-trifluoro-3-oxo-1-butenylamine

158063-66-2

4-(trifluoromethyl)nicotinic acid

Conditions
ConditionsYield
With sodium hydroxide In methanol; diethyl ether; water77%
22398-14-7

dimethyl (methoxymethylene)malonate

120417-45-0

4-amino-1,1,1-trifluoro-3-butene-2-one

158063-66-2

4-(trifluoromethyl)nicotinic acid

Conditions
ConditionsYield
Stage #1: 4-amino-1,1,1-trifluoro-3-butene-2-one With sodium hydride In 1-methyl-pyrrolidin-2-one at 0 - 10℃; for 1h;
Stage #2: dimethyl (methoxymethylene)malonate In 1-methyl-pyrrolidin-2-one; methanol at 65℃; for 7h;
Stage #3: With hydrogenchloride In 1-methyl-pyrrolidin-2-one; methanol; water for 9h; Reagent/catalyst; Solvent; Temperature; Reflux;		49%
60838-50-8

3-methoxy-2-propenenitrile

120417-45-0

4-amino-1,1,1-trifluoro-3-butene-2-one

158063-66-2

4-(trifluoromethyl)nicotinic acid

Conditions
ConditionsYield
Stage #1: 3-methoxy-2-propenenitrile; 4-amino-1,1,1-trifluoro-3-butene-2-one With sodium hydride In tetrahydrofuran at 0 - 20℃; for 3.33333h;
Stage #2: With hydrogenchloride In tetrahydrofuran; water
Stage #3: With hydrogenchloride; sodium hydroxide; water; sodium methylate more than 3 stages;		45.3%
3796-24-5

4-trifluoromethylpyridine

158063-66-2

4-(trifluoromethyl)nicotinic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 79 percent / 2,2,6,6-tetramethylpiperidine; butyllithium; iodine / tetrahydrofuran; hexane / 2 h / -75 °C
2: 81 percent / butyllithium / tetrahydrofuran; hexane / 0.03 h / -75 °C
View Scheme

4-(Trifluoromethyl)nicotinic acid Chemical Properties

 4-(Trifluoromethyl)nicotinic acid (CAS NO.158063-66-2) is also named as 4-(Trifluoromethyl)nicotinic acid 98% ; 4-(Trifluoromethyl)nicotinicacid98% ; 4-(Trifluromethyl)nicotinic acid ,and so on.
 4-(trifluoromethyl)nicotinic acid(CAS NO.158063-66-2) is usually pale yellow crystal.
CAS: 158063-66-2
Molecular Formula: C7H4F3NO2
Molecular Weight: 191.11
Molecular structure:
Melting point:  146-148 °C(lit.)
Index of Refraction: 1.475 
Molar Refractivity: 36.25 cm3 
Molar Volume: 128.6 cm3 
Polarizability: 14.37 10-24cm3 
Surface Tension: 38.5 dyne/cm 
Density: 1.484 g/cm3 
Flash Point: 129.4 °C 
Enthalpy of Vaporization: 55.94 kJ/mol 
Boiling Point: 290.4 °C at 760 mmHg 
Vapour Pressure: 0.000958 mmHg at 25°C 

4-(Trifluoromethyl)nicotinic acid Uses

 4-(Trifluoromethyl)nicotinic acid (CAS NO.158063-66-2) is commonly used as pharmaceutical intermediate.

4-(Trifluoromethyl)nicotinic acid Safety Profile

Hazard Codes:  Xi
Risk Statements:  36/37/38 (36/37/38:  Irritating to eyes, respiratory system and skin)
Safety Statements:  26-36-37/39 (26:  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 36:  Wear suitable protective clothing 37/39:  Wear suitable gloves and eye/face protection)
WGK Germany:  3
Hazard Note:  Irritant

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