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CAS No.: | 86404-63-9 |
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Name: | 2,4-Difluoro-alpha-(1H-1,2,4-triazolyl)acetophenone |
Article Data: | 67 |
Molecular Structure: | |
Formula: | C10H7F2N3O |
Molecular Weight: | 223.182 |
Synonyms: | 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-1-ethanone;1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone;2',4'-Difluoro-2-(1,2,4-triazol-1-yl)acetophenone;2',4'-Difluoro-2-(1H-1,2,4-triazol-1-yl)acetophenone;UK 51060;1-(2,4-difluorophenyl)-2-(1h-1,2,4-triazole-1-yl)-ethanone;2',4'-Difluoro-2-(1H-1,2,4-triazole-1-yl)acetophenone;2,4-Difluoro-alpha-(1H-1,2,4-triazolyl)acetophenone; |
EINECS: | 617-850-9 |
Density: | 1.39 g/cm3 |
Melting Point: | 103-107 °C(lit.) |
Boiling Point: | 388 °C at 760 mmHg |
Flash Point: | 188.5 °C |
Appearance: | pale yellow solid |
Hazard Symbols: | Xi,Xn |
Risk Codes: | R36/37/38 |
Safety: | 24/25 |
PSA: | 47.78000 |
LogP: | 1.43920 |
1,2,4-Triazole
2-chloro-1-(2,4-dichlorophenyl)ethanone
1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone
Conditions | Yield |
---|---|
With potassium carbonate In acetonitrile at 85℃; for 0.833333h; microwave irradiation; | 99% |
With sodium hydrogencarbonate In toluene for 5h; Reflux; | 87% |
With sodium hydrogencarbonate In toluene for 5h; Reflux; | 87% |
1,2,4-Triazole
1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone
Conditions | Yield |
---|---|
With sodium sulfite In nitromethane; hexane at 9 - 45℃; for 9h; Temperature; | 91% |
1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone
Conditions | Yield |
---|---|
With palladium 10% on activated carbon; hydrogen In ethanol at 50℃; under 7500.75 Torr; for 5h; | 89.1% |
3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol
A
1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone
B
4-chloro-5-fluoro-6-ethylpyrimidine
Conditions | Yield |
---|---|
With hydrogenchloride In water at 60 - 70℃; Temperature; Reagent/catalyst; Solvent; | A 88.4% B n/a |
2,4-difluorobromobenzene
1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone
Conditions | Yield |
---|---|
Stage #1: 2,4-difluorobromobenzene With magnesium In tetrahydrofuran at 35℃; Inert atmosphere; Stage #2: 1-morpholino-2-(1H-1,2,4-triazol-1-yl)ethanone In tetrahydrofuran for 4h; Inert atmosphere; | 87% |
1,2,4-Triazole
2-chloro-1-(2,4-dichlorophenyl)ethanone
A
1-(2,4-difluorophenyl-2-[1,2,4]triazol-4-yl)ethan-1-one
B
1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone
Conditions | Yield |
---|---|
With base | A n/a B 85% |
1,3-Difluorobenzene
1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone
Conditions | Yield |
---|---|
With aluminum (III) chloride In 1,2-dichloro-ethane at 0 - 20℃; | 80.1% |
1,2,4-Triazole
2-bromo-2',4'-difluoroacetophenone
1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone
Conditions | Yield |
---|---|
With copper(l) iodide; potassium carbonate In N,N-dimethyl-formamide at 80 - 90℃; Inert atmosphere; | 76.2% |
Stage #1: 1,2,4-Triazole With potassium carbonate In chloroform at 20℃; for 0.5h; Stage #2: 2-bromo-2',4'-difluoroacetophenone In chloroform at 20℃; for 5h; Solvent; | 71.1% |
With triethylamine In acetone at 20℃; for 0.5h; |
2-chloro-1-(2,4-dichlorophenyl)ethanone
sodium triazole
1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone
Conditions | Yield |
---|---|
In N,N-dimethyl-formamide at 70 - 75℃; for 12h; Temperature; Solvent; Inert atmosphere; | 76% |
1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone
Conditions | Yield |
---|---|
With hydrogenchloride; sodium nitrite for 0.25h; Ambient temperature; | 73% |
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The 2,4-Difluoro-alpha-(1H-1,2,4-triazolyl)acetophenonewith ,CAS registry number 86404-63-9, belongs to the following product categories: (1)Chemical Amines; (2)Amines; (3)Aromatics; (4)Heterocycles; (5)Building Blocks; (6)Heterocyclic Building Blocks; (7)Triazoles. It has the systematic name of 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone. This chemical is a kind of pale yellow solid.
Physical properties of 2,4-Difluoro-alpha-(1H-1,2,4-triazolyl)acetophenone: (1)ACD/LogP: 0.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.34; (4)ACD/LogD (pH 7.4): 0.34; (5)ACD/BCF (pH 5.5): 1.07; (6)ACD/BCF (pH 7.4): 1.07; (7)ACD/KOC (pH 5.5): 36.44; (8)ACD/KOC (pH 7.4): 36.45; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 47.78 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 54.18 cm3; (15)Molar Volume: 159.8 cm3; (16)Polarizability: 21.48×10-24cm3; (17)Surface Tension: 43.4 dyne/cm; (18)Enthalpy of Vaporization: 63.72 kJ/mol; (19)Vapour Pressure: 3.16E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(F)cc1F)Cn2ncnc2
(2)InChI: InChI=1/C10H7F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2
(3)InChIKey: XCHRPVARHBCFMJ-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C10H7F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2
(5)Std. InChIKey: XCHRPVARHBCFMJ-UHFFFAOYSA-N