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CAS No.: | 1514-96-1 |
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Name: | 4-CHLORO-2-(TRIFLUOROMETHYL)PYRIMIDINE |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C5H2ClF3N2 |
Molecular Weight: | 182.532 |
Synonyms: | 4-Chloro-2-(trifluoromethyl)pyrimidine;4-Chloro-2-trifluoromethyl-pyrimidine; |
Density: | 1.504 g/cm3 |
Boiling Point: | 115.367 °C at 760 mmHg |
Flash Point: | 23.574 °C |
Appearance: | Yellow power |
PSA: | 25.78000 |
LogP: | 2.14880 |
Conditions | Yield |
---|---|
With trichlorophosphate at 100 - 105℃; for 3h; | 87% |
With N,N-dimethyl-aniline; trichlorophosphate for 2h; Heating / reflux; | 71% |
With N,N-dimethyl-formamide; trichlorophosphate at 120℃; for 2h; | 56% |
4-chloro-2-(trifluoromethyl)pyrimidine
Conditions | Yield |
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Multi-step reaction with 3 steps 1: palladium 10% on activated carbon; hydrogen; triethylamine / 15 h / 25 - 35 °C / 760.05 Torr 2: hydrogen bromide / 5 h / 60 - 70 °C 3: trichlorophosphate / 3 h / 100 - 105 °C View Scheme |
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1: trichlorophosphate; triethylamine / 4 h / 5 - 105 °C 2: methanol / 5 h / 0 - 35 °C 3: palladium 10% on activated carbon; hydrogen; triethylamine / 15 h / 25 - 35 °C / 760.05 Torr 4: hydrogen bromide / 5 h / 60 - 70 °C 5: trichlorophosphate / 3 h / 100 - 105 °C View Scheme |
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: methanol / 5 h / 0 - 35 °C 2: palladium 10% on activated carbon; hydrogen; triethylamine / 15 h / 25 - 35 °C / 760.05 Torr 3: hydrogen bromide / 5 h / 60 - 70 °C 4: trichlorophosphate / 3 h / 100 - 105 °C View Scheme |
4-chloro-2-(trifluoromethyl)pyrimidine
Cyclopentamine
N-cyclopentyl-2-(trifluoromethyl)pyrimidin-4-amine
Conditions | Yield |
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In 1,4-dioxane at 0 - 20℃; | 99% |
tributyl(1-ethoxyvinyl)stannane
4-chloro-2-(trifluoromethyl)pyrimidine
Conditions | Yield |
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Stage #1: tributyl(1-ethoxyvinyl)stannane; 4-chloro-2-(trifluoromethyl)pyrimidine With bis-triphenylphosphine-palladium(II) chloride In N,N-dimethyl-formamide at 85℃; for 18h; Inert atmosphere; Stage #2: With potassium fluoride In water; N,N-dimethyl-formamide at 20℃; for 0.166667h; Inert atmosphere; | 93% |
4-piperidone monohydrochloride monohydrate
sodium carbonate
4-chloro-2-(trifluoromethyl)pyrimidine
Conditions | Yield |
---|---|
In dichloromethane | 92% |
Conditions | Yield |
---|---|
Stage #1: diethyl malonate With sodium hydride In N,N-dimethyl-formamide at -78℃; for 0.166667h; Stage #2: 4-chloro-2-(trifluoromethyl)pyrimidine In N,N-dimethyl-formamide at 80 - 120℃; | 92% |
(S)-4-ethylaminomethyl-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester
4-chloro-2-(trifluoromethyl)pyrimidine
(S)-4-{[ethyl-(2-trifluoromethyl-pyrimidin-4-yl)-amino]-methyl}-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester
Conditions | Yield |
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With N-ethyl-N,N-diisopropylamine In isopropyl alcohol at 180℃; for 0.5h; Microwave irradiation; | 90% |
methanol
carbon monoxide
4-chloro-2-(trifluoromethyl)pyrimidine
methyl 2-(trifluoromethyl)pyrimidine-4-carboxylate
Conditions | Yield |
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With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; triethylamine at 80℃; under 2585.81 Torr; for 16h; | 88% |
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; triethylamine at 80℃; for 16h; Inert atmosphere; | 88% |
With 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; triethylamine at 60℃; under 3102.97 Torr; for 16h; | 62% |
With 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; triethylamine at 60℃; under 3102.97 Torr; | |
With 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; triethylamine at 60℃; under 3102.97 Torr; |
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The 4-Chloro-2-trifluoromethyl-pyrimidine with the cas number 1514-96-1 is also called Pyrimidine,4-chloro-2-(trifluoromethyl)-. Its molecular formula is C5H2ClF3N2. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the chemical are: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 6; (6)ACD/BCF (pH 7.4): 6; (7)ACD/KOC (pH 5.5): 123; (8)ACD/KOC (pH 7.4): 123; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 25.78 Å2; (13)Index of Refraction: 1.445; (14)Molar Refractivity: 32.31 cm3; (15)Molar Volume: 121.342 cm3; (16)Polarizability: 12.809×10-24cm3; (17)Surface Tension: 32.019 dyne/cm; (18)Enthalpy of Vaporization: 33.912 kJ/mol; (19)Vapour Pressure: 22.675 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccnc(n1)C(F)(F)F
(2)InChI: InChI=1/C5H2ClF3N2/c6-3-1-2-10-4(11-3)5(7,8)9/h1-2H
(3)InChIKey: OVEGSCLVOXWLIV-UHFFFAOYAR