2,4,6-Trifluoropyrimide supplier

Name
2,4,6-TRIFLUOROPYRIMIDINE
EINECS 211-801-1
CAS No. 696-82-2
Article Data17
CAS DataBase
Density 1.514 g/cm³
Solubility
Melting Point
Formula C₄HF₃N₂
Boiling Point 195.6 °C at 760 mmHg
Molecular Weight 134.061
Flash Point 35.7 °C
Transport Information 3265
Appearance
Safety 26-36/37/39-45
Risk Codes 34-37
Molecular Structure
Hazard Symbols C,Xi
Synonyms 2,4,6-Trifluoropyrimidine;
PSA 25.78000
LogP 0.89390

Synthetic route

: 3764-01-0
2,4,6-trichloropyrimidine

: 696-82-2
2,4,6-trifluoropyrimidine

Conditions

Conditions	Yield
With 1,8-bis(dimethylamino)naphthalene (hydrogen fluoride) In acetonitrile Ambient temperature;	79%
With potassium fluoride; 18-crown-6 ether In sulfolane at 150℃; for 3.5h;	56%
With tetrabutyl phosphonium hydrogen difluoride at 50℃; for 4h;	85 % Chromat.

: 3764-01-0
2,4,6-trichloropyrimidine

A: 3833-57-6
2,4-dichloro-6-fluoropyrimidine

B: 3824-45-1
2-fluoro-4,6-dichloropyrimidine

C: 696-82-2
2,4,6-trifluoropyrimidine

Conditions

Conditions	Yield
With potassium fluoride at 300℃; for 2h; Product distribution; C4HCl3N2/KF = 4 x 10 E-2, other times, other temperatures, other molar ratios, other fluorinated products;	A n/a B n/a C 37%

...Expand

: 110-91-8
morpholine

: 696-82-2
2,4,6-trifluoropyrimidine

: 2,4-bis(morpholino)-6-fluoropyrimidine

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 50 - 60℃; for 1h;	95%

: 5674-02-2
2-methylpropylmagnesium chloride

: 696-82-2
2,4,6-trifluoropyrimidine

: 1246034-33-2
2,4-difluoro-6-(2-methylpropyl)pyrimidine

Conditions

Conditions	Yield
iron(III)-acetylacetonate In tetrahydrofuran at -75 - -65℃; for 1.75h; Inert atmosphere;	94%

: 110-89-4
piperidine

: 696-82-2
2,4,6-trifluoropyrimidine

: 4-Fluoro-2,6-di-piperidin-1-yl-pyrimidine

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 50 - 60℃; for 1h;	90%

: 111-49-9
hexamethylene imine

: 696-82-2
2,4,6-trifluoropyrimidine

: 2,4-bis(azepan-1-yl)-6-fluoropyrimidine

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 50 - 60℃; for 1h;	90%

: 696-82-2
2,4,6-trifluoropyrimidine

: 100-46-9
benzylamine

: N2,N4-Dibenzyl-6-fluoro-pyrimidine-2,4-diamine

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 50 - 60℃; for 1h;	90%

: 75-04-7
ethylamine

: 696-82-2
2,4,6-trifluoropyrimidine

: N2,N4-Diethyl-6-fluoro-pyrimidine-2,4-diamine

Conditions

Conditions	Yield
In water; N,N-dimethyl-formamide at 50 - 60℃; for 1h;	90%

: 1603-79-8
phenylglyoxylic acid ethyl ester

: 120341-31-3
tert-butyldimethylsilyloxydiethyl phosphonic ester

: 696-82-2
2,4,6-trifluoropyrimidine

: ethyl 2-(diethoxyphosphoryloxy)-2-(2,6-difluoropyrimidin-4-yl)-2-phenylacetate

Conditions

Conditions	Yield
With 1-tert-butyl-2,2,4,4,4-pentakis(dimethylamino)-2Λ5,4Λ5-catenadi(phosphazene) In tetrahydrofuran; N,N-dimethyl-formamide at 20℃; for 4h; Inert atmosphere;	90%

...Expand

: 111-92-2
dibutylamine

: 696-82-2
2,4,6-trifluoropyrimidine

: N2,N2,N4,N4-Tetrabutyl-6-fluoro-pyrimidine-2,4-diamine

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 50 - 60℃; for 1h;	85%

: 109-73-9
N-butylamine

: 696-82-2
2,4,6-trifluoropyrimidine

: N2,N4-Dibutyl-6-fluoro-pyrimidine-2,4-diamine

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 50 - 60℃; for 1h;	85%

: 110-85-0
piperazine

: 696-82-2
2,4,6-trifluoropyrimidine

: 4-Fluoro-2,6-di-piperazin-1-yl-pyrimidine

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 50 - 60℃; for 1h;	80%

: 696-82-2
2,4,6-trifluoropyrimidine

: 6921-34-2
benzylmagnesium chloride

: 1246033-77-1
2,4-difluoro-6-(phenylmethyl)pyrimidine

Conditions

Conditions	Yield
In tetrahydrofuran at -75 - -65℃; for 1.5h; Inert atmosphere;	79%

: 50-01-1
guanidine hydrochloride

: 696-82-2
2,4,6-trifluoropyrimidine

: 2-guanidino-4,6-difluoropyrimidine

Conditions

Conditions	Yield
With sodium hydroxide In water at 0 - 10℃;	76%

: 4-[4-((S)-1-aminoethyl)benzyl]piperazine-1-carboxylic acid tert-butyl ester

: 696-82-2
2,4,6-trifluoropyrimidine

: tert-butyl (S)-4-(4-(1-((4,6-difluoropyrimidin-2-yl)amino)ethyl)benzyl)piperazine-1-carboxylate

Conditions

Conditions	Yield
In diethyl ether at -20 - 20℃;	74%

: tert-butyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-2-cyclopropylethyl]piperazine-1-carboxylate

: 696-82-2
2,4,6-trifluoropyrimidine

: tert-butyl 4-(2-cyclopropyl-1-(4-((S)-1-((4,6-difluoropyrimidin-2-yl)amino)ethyl)phenyl)ethyl)piperazine-1-carboxylate

Conditions

Conditions	Yield
In diethyl ether at -40 - 20℃;	74%

: 1295-35-8
bis(1,5-cyclooctadiene)nickel (0)

: 696-82-2
2,4,6-trifluoropyrimidine

: 554-70-1
triethylphosphine

: 256234-36-3
[NiF(P(C2H5)3)2(C4HN2F2)]

Conditions

Conditions	Yield
In hexane addn. of PEt3 to the Ni complex in hexane, stirring (room temp., 5 min),addn. of the pyrimidine, stirring (10 min); removal of volatiles (vac.), dissoln. (hexane), filtration, concn., crystn. on cooling tp -20°C overnight;	72%

...Expand

: 768-94-5
1-Adamantanamine

: 696-82-2
2,4,6-trifluoropyrimidine

A: Adamantan-1-yl-(2,6-difluoro-pyrimidin-4-yl)-amine

B: Adamantan-1-yl-(4,6-difluoro-pyrimidin-2-yl)-amine

Conditions

Conditions	Yield
With sodium carbonate In water at 0 - 10℃; for 1h; Yields of byproduct given;	A n/a B 70%
With sodium carbonate In water at 0 - 10℃; for 1h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

...Expand

: 75-04-7
ethylamine

: 696-82-2
2,4,6-trifluoropyrimidine

A: 165258-59-3
2-ethylamino-4,6-difluoropyrimidine

B: 4-ethylamino-2,6-difluoropyrimidine

Conditions

Conditions	Yield
In water at 0 - 10℃; for 1h;	A 70% B 30%

...Expand

: 696-82-2
2,4,6-trifluoropyrimidine

A: 675-12-7
4-amino-2,6-difluoropyrimidine

B: 675-11-6
2-amino-4,6-difluoropyrimidine

C: 696-83-3
2,4-diamino-6-fluoropyrimidine

Conditions

Conditions	Yield
With ammonia In methanol at 20℃;	A n/a B n/a C 67%

...Expand

: [Ni(FHF)(P(C2H5)3)2(C4HN2F2)]

: 696-82-2
2,4,6-trifluoropyrimidine

: 256234-43-2
[Ni(P(C2H5)3)2(C4HN2F2)(C4HN2F2O)]

Conditions

Conditions	Yield
With CsOH*H2O In tetrahydrofuran stirring (room temp., 20 h); removal of volatiles (vac.), extn. (hexane), filtration, pptn. on concn.in vacuo;	67%

: 110-89-4
piperidine

: 696-82-2
2,4,6-trifluoropyrimidine

A: 4,6-Difluoro-2-piperidin-1-yl-pyrimidine

B: 2,4-Difluoro-6-piperidin-1-yl-pyrimidine

Conditions

Conditions	Yield
In water at 0 - 10℃; for 1h; Yields of byproduct given;	A 65% B n/a
In water at 0 - 10℃; for 1h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

...Expand

: 696-82-2
2,4,6-trifluoropyrimidine

: 100-46-9
benzylamine

A: 130866-84-1
2-benzylamino-4,6-difluoropyrimidine

B: 4-benzylamino-2,6-difluoropyrimidine

Conditions

Conditions	Yield
In water at 0 - 10℃; for 1h; Yields of byproduct given;	A 65% B n/a
In water at 0 - 10℃; for 1h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

...Expand

: 141-43-5
ethanolamine

: 696-82-2
2,4,6-trifluoropyrimidine

A: 4,6-difluoro-(2-hydroxyethylamino)pyrimidine

B: 2-(2,6-difluoro-pyrimidin-4-ylamino)-ethanol

Conditions

Conditions	Yield
In ethanol at 20℃;	A 65% B n/a

...Expand

: helium

: 696-82-2
2,4,6-trifluoropyrimidine

: 767-79-3
2,4,5,6-tetrafluoropyrimidine

Conditions

Conditions	Yield
With fluorine; sodium fluoride In trichlorofluoromethane	64%

: 338-69-2
D-Alanine

: 696-82-2
2,4,6-trifluoropyrimidine

A: N-(4,6-Difluoro-2-pyrimidyl)-D-α-alanine

B: N-(2,6-Difluoro-4-pyrimidyl)-D-α-alanine

Conditions

Conditions	Yield
With sodium carbonate In water at 50℃; for 2h;	A 63% B 32%

...Expand

: 696-82-2
2,4,6-trifluoropyrimidine

: 56-40-6
glycine

A: N-(2,6-Difluoro-4-pyrimidyl)glycine

B: 205817-03-4
N-(4,6-Difluoro-2-pyrimidyl)glycine

Conditions

Conditions	Yield
With sodium carbonate In water at 50℃; for 2h;	A 28% B 62%

...Expand

: 696-82-2
2,4,6-trifluoropyrimidine

: 107-95-9
3-amino propanoic acid

A: N-(2,6-Difluoro-4-pyrimidyl)-β-alanine

B: N-(4,6-Difluoro-2-pyrimidyl)-β-alanine

Conditions

Conditions	Yield
With sodium carbonate In water at 50℃; for 2h;	A 30% B 61%

...Expand

: 110-91-8
morpholine

: 696-82-2
2,4,6-trifluoropyrimidine

A: 4-morpholino-2,6-difluoropyrimidine

B: 2-morpholino-4,6-difluoropyrimidine

Conditions

Conditions	Yield
In water at 0 - 10℃; for 1h; Yields of byproduct given;	A n/a B 60%
In water at 0 - 10℃; for 1h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

...Expand

: 696-82-2
2,4,6-trifluoropyrimidine

: 56-12-2
4-amino-n-butyric acid

A: N-(2,6-Difluoro-4-pyrimidyl)-γ-aminobutyric acid

B: N-(4,6-Difluoro-2-pyrimidyl)-γ-aminobutyric acid

Conditions

Conditions	Yield
With sodium carbonate In water at 50℃; for 2h;	A 38% B 60%

...Expand

: 108-01-0
2-(N,N-dimethylamino)ethanol

: 696-82-2
2,4,6-trifluoropyrimidine

A: 2-((4,6-difluoropyrimidin-2-yl)oxy)-N,N-dimethylethanamine

B: 2-((2,6-difluoropyrimidin-4-yl)oxy)-N,N-dimethylethanamine

Conditions

Conditions	Yield
In tetrahydrofuran at -78 - 20℃; for 1h;	A 55% B 5%

...Expand

2,4,6-Trifluoropyrimide Specification

The CAS register number of 2,4,6-Trifluoropyrimidine is 696-82-2. It also can be called as Pyrimidine,2,4,6-trifluoro- and the systematic name about this chemical is 2,4,6-trifluoropyrimidine. The molecular formula about this chemical is C₄HF₃N₂ and the molecular weight is 134.06. It belongs to the Pyrimidine.

Physical properties about 2,4,6-Trifluoropyrimidine are: (1)ACD/LogP: 0.16; (2)ACD/LogD (pH 5.5): 0.16; (3)ACD/LogD (pH 7.4): 0.16; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 29.15; (7)ACD/KOC (pH 7.4): 29.15; (8)#H bond acceptors: 2; (9)Polar Surface Area: 25.78Å²; (10)Index of Refraction: 1.42; (11)Molar Refractivity: 22.41 cm³; (12)Molar Volume: 88.5 cm³; (13)Polarizability: 8.88x10^-24cm³; (14)Surface Tension: 36 dyne/cm; (15)Flash Point: 72.1 °C; (16)Enthalpy of Vaporization: 41.41 kJ/mol; (17)Boiling Point: 195.6 °C at 760 mmHg; (18)Vapour Pressure: 0.584 mmHg at 25°C.

Uses of 2,4,6-Trifluoropyrimidine: it can be used to produce 2,6-difluoro-3H-pyrimidin-4-one. The yield is about 20%.

When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns, it is irritating to respiratory system. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, please seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1nc(F)nc(F)c1
(2)InChI: InChI=1/C4HF3N2/c5-2-1-3(6)9-4(7)8-2/h1H
(3)InChIKey: NTSYSQNAPGMSIH-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C4HF3N2/c5-2-1-3(6)9-4(7)8-2/h1H
(5)Std. InChIKey: NTSYSQNAPGMSIH-UHFFFAOYSA-N

Product Name

2,4,6-TRIFLUOROPYRIMIDINE

Synthetic route

2,4,6-Trifluoropyrimide Specification

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