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CAS No.: | 13600-43-6 |
---|---|
Name: | 4-(Trifluoromethyl)nicotinonitrile |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C7H3F3N2 |
Molecular Weight: | 172.109 |
Synonyms: | Nicotinonitrile,4-(trifluoromethyl)- (8CI);3-Cyano-4-(trifluoromethyl)pyridine;4-(Trifluoromethyl)-3-pyridinecarbonitrile; |
Density: | 1.37 g/cm3 |
Boiling Point: | 236.9 °C at 760 mmHg |
Flash Point: | 97.1 °C |
Hazard Symbols: | Xn, Xi |
Risk Codes: | 36/37/38-20/21/22 |
Safety: | 26-36-36/37 |
PSA: | 36.68000 |
LogP: | 1.97208 |
2,6-dichloro-4-(trifluoromethyl)pyridine-3-carbonitrile
4-(trifluoromethyl)nicotinonitrile
Conditions | Yield |
---|---|
With pyridine; hydrogen In ethanol at 30℃; under 760.051 Torr; for 4h; Reagent/catalyst; Temperature; Solvent; Green chemistry; | 98.5% |
With palladium on activated carbon; hydrogen; triethylamine In tetrahydrofuran for 4h; Time; | 95.22% |
4-ethoxy-1,1,1-trifluoro-3-butene-2-one
(E/Z)-3-aminoprop-2-enenitrile
4-(trifluoromethyl)nicotinonitrile
Conditions | Yield |
---|---|
Stage #1: 4-ethoxy-1,1,1-trifluoro-3-butene-2-one; (E/Z)-3-aminoprop-2-enenitrile In ethanol for 3h; Reflux; Sealed tube; Stage #2: With sodium ethanolate In ethanol for 5h; Reagent/catalyst; Solvent; Reflux; Sealed tube; | 96.7% |
(Z)-3-[(4,4,4-trifluoro-3-oxo-1-butenyl)amino]-2-propenenitrile
(E)-3-[(4,4,4-trifluoro-3-oxo-1-butenyl)amino]-2-propenenitrile
4-(trifluoromethyl)nicotinonitrile
Conditions | Yield |
---|---|
With sodium methylate In methanol at 20℃; for 2h; Heating / reflux; | 56.5% |
With potassium carbonate In methanol for 2h; Heating / reflux; | 32.7% |
(Z)-3-[(4,4,4-trifluoro-3-oxo-1-butenyl)amino]-2-propenenitrile
4-(trifluoromethyl)nicotinonitrile
Conditions | Yield |
---|---|
With sodium methylate In methanol at 20℃; for 2h; Heating / reflux; | 47.2% |
(trifluoromethyl)trimethylsilane
A
4-(trifluoromethyl)nicotinonitrile
B
6-(trifluoromethyl)nicotinonitrile
Conditions | Yield |
---|---|
Stage #1: 3-cyanopyridin-1-ium-1-yl tris(2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl)borate; (trifluoromethyl)trimethylsilane With tetrabutylammonium triphenyldifluorosilicate In ethyl acetate at -40℃; for 11h; Molecular sieve; Inert atmosphere; Stage #2: With bis-[(trifluoroacetoxy)iodo]benzene In ethyl acetate at 25℃; for 10h; Inert atmosphere; regioselective reaction; | A 45% B 18% |
(E)-3-[(4,4,4-trifluoro-3-oxo-1-butenyl)amino]-2-propenenitrile
4-(trifluoromethyl)nicotinonitrile
Conditions | Yield |
---|---|
With sodium methylate In methanol at 20℃; for 2h; Heating / reflux; | 41.5% |
4-(trifluoromethyl)nicotinonitrile
Conditions | Yield |
---|---|
With hydrogenchloride; Li2CO3 In methanol | |
With Li2CO3 In hydrogenchloride; methanol |
4-bromopyridine-3-carbonitrile
4-(trifluoromethyl)nicotinonitrile
Conditions | Yield |
---|---|
In N,N-dimethyl-formamide at 80℃; for 8h; Sealed tube; Inert atmosphere; | 92 %Spectr. |
pyridine-3-carbonitrile
A
4-(trifluoromethyl)nicotinonitrile
B
6-(trifluoromethyl)nicotinonitrile
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: n-butyllithium / diethyl ether; hexane / 1 h / -78 °C / Inert atmosphere 1.2: -50 - 25 °C / Inert atmosphere 1.3: 12 h / 25 °C / Inert atmosphere 2.1: tetrabutylammonium triphenyldifluorosilicate / ethyl acetate / 11 h / -40 °C / Molecular sieve; Inert atmosphere 2.2: 10 h / 25 °C / Inert atmosphere View Scheme |
4-(trifluoromethyl)nicotinonitrile
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: trichlorophosphate / 18 h / 130 °C / Inert atmosphere 2: triethylamine; hydrogen; palladium on activated carbon / tetrahydrofuran / 4 h View Scheme |
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Empirical Formula: C7H3F3N2
Molecular Weight: 172.1073g/mol
Structure of 3-Pyridinecarbonitrile,4-(trifluoromethyl)- (CAS NO.13600-43-6):
Index of Refraction: 1.456
Molar Refractivity: 34.1 cm3
Molar Volume: 125.3 cm3
Polarizability: 13.52×10-24cm3
Surface Tension: 37.7 dyne/cm
Density: 1.37 g/cm3
Flash Point: 97.1 °C
Enthalpy of Vaporization: 47.38 kJ/mol
Boiling Point: 236.9 °C at 760 mmHg
Vapour Pressure: 0.0461 mmHg at 25°C
Product Categories: Boron, Nitrile, Thio,& TM-Cpds;Heterocycles;Pyridines;Pyridine
Systematic Name: 4-(trifluoromethyl)pyridine-3-carbonitrile
SMILES: N#Cc1c(ccnc1)C(F)(F)F Copy
InChI: InChI=1/C7H3F3N2/c8-7(9,10)6-1-2-12-4-5(6)3-11/h1-2,4H Copy
InChIKey: DHIRCRHQLUNYDS-UHFFFAOYAZ
Hazard Codes: Xi,Xn
Risk Statements: 36/37/38-20/21/22
R36/37/38:Irritating to eyes, respiratory system and skin.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-36-36/37
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S36/37:Wear suitable protective clothing and gloves.
Hazard Note: Irritant
HazardClass: IRRITANT
3-Pyridinecarbonitrile,4-(trifluoromethyl)- , its cas register number is 13600-43-6. It also can be called 4-(Trifluoromethyl)nicotinonitrile ; 4-(trifluoromethyl)pyridine-3-carbonitrile . 3-Pyridinecarbonitrile,4-(trifluoromethyl)- (CAS NO.13600-43-6) is irritating to eyes, respiratory system and skin. So you should wear suitable protective clothing and gloves.