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86404-63-9

Basic Information
CAS No.: 86404-63-9
Name: Ethanone,1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-
Article Data: 67
Cas Database
Molecular Structure:
Molecular Structure of 86404-63-9 (Ethanone,1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-)
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
Solubility: N/A
Appearance: pale yellow solid
Hazard Symbols: Xi,Xn
Risk Codes: R36/37/38
Safety: 24/25
Transport Information: N/A
PSA: 47.78000
LogP: 1.43920
Synthetic route
288-88-0

1,2,4-Triazole

51336-94-8

2-chloro-1-(2,4-dichlorophenyl)ethanone

86404-63-9

1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone

Conditions
ConditionsYield
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%
288-88-0

1,2,4-Triazole

α-amino-2,4-difluoroacetophenone

86404-63-9

1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone

Conditions
ConditionsYield
With sodium sulfite In nitromethane; hexane at 9 - 45℃; for 9h; Temperature;91%

2-(3-chloro-1H-1,2,4-triazol-1-yl)-1-(2,4-difluorophenyl)ethanone

86404-63-9

1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone

Conditions
ConditionsYield
With palladium 10% on activated carbon; hydrogen In ethanol at 50℃; under 7500.75 Torr; for 5h;89.1%
188416-35-5

3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol

A

86404-63-9

1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone

B

137234-74-3

4-chloro-5-fluoro-6-ethylpyrimidine

Conditions
ConditionsYield
With hydrogenchloride In water at 60 - 70℃; Temperature; Reagent/catalyst; Solvent;A 88.4%
B n/a
348-57-2

2,4-difluorobromobenzene

1-morpholino-2-(1H-1,2,4-triazol-1-yl)ethanone

86404-63-9

1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone

Conditions
ConditionsYield
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%
288-88-0

1,2,4-Triazole

51336-94-8

2-chloro-1-(2,4-dichlorophenyl)ethanone

A

168479-96-7

1-(2,4-difluorophenyl-2-[1,2,4]triazol-4-yl)ethan-1-one

B

86404-63-9

1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone

Conditions
ConditionsYield
With baseA n/a
B 85%
372-18-9

1,3-Difluorobenzene

2-(1H-1,2,4-triazol-1-yl)acetyl chloride

86404-63-9

1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone

Conditions
ConditionsYield
With aluminum (III) chloride In 1,2-dichloro-ethane at 0 - 20℃;80.1%
288-88-0

1,2,4-Triazole

102429-07-2

2-bromo-2',4'-difluoroacetophenone

86404-63-9

1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone

Conditions
ConditionsYield
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;
51336-94-8

2-chloro-1-(2,4-dichlorophenyl)ethanone

41253-21-8

sodium triazole

86404-63-9

1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 70 - 75℃; for 12h; Temperature; Solvent; Inert atmosphere;76%

1-(2,4-difluorophenacyl)-4-amino-(1H-1,2,4-triazolium) chloride

86404-63-9

1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone

Conditions
ConditionsYield
With hydrogenchloride; sodium nitrite for 0.25h; Ambient temperature;73%
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    Product name: 1-(2,4-Difluorophenyl),2-(1,2,4-Triazol-1-yl)ethanone CAS No.: 86404-63-9 Molecule Formula:C10H7F2N3O Molecule Weight:223.18 Purity: 98.0% Package: 25kg/drum Description:Light-yellow to off-white crystalline powder Manu

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Specification

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