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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)-
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: 223.18
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:
Appearance: pale yellow solid
Hazard Symbols: Xi,Xn
Risk Codes: R36/37/38
Safety: 24/25
Transport Information:
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%
288-36-8

1,2,3-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 dichloromethane at 20℃; for 24h;70%
With potassium carbonate In acetonitrile65%
51336-94-8

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

28647-13-4

3H-1,2,4-triazole

86404-63-9

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

Conditions
ConditionsYield
Stage #1: 3H-1,2,4-triazole With N-benzyl-N,N,N-triethylammonium chloride; potassium carbonate In dichloromethane for 0.166667h;
Stage #2: 2-chloro-1-(2,4-dichlorophenyl)ethanone In dichloromethane at 20℃; for 6h; Cooling with ice;
67.3%
288-88-0

1,2,4-Triazole

372-18-9

1,3-Difluorobenzene

79-04-9

chloroacetyl chloride

86404-63-9

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

Conditions
ConditionsYield
Stage #1: 1,3-Difluorobenzene; chloroacetyl chloride With aluminum (III) chloride In 1,2-dichloro-ethane at 25℃; for 7h;
Stage #2: 1,2,4-Triazole With sodium hydrogencarbonate In toluene for 4h; Reflux;
55%
182699-15-6

(2R,3S)-2-(2,4-Difluoro-phenyl)-3-methanesulfonyl-1-[1,2,4]triazol-1-yl-butan-2-ol

A

86404-63-9

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

B

(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

Conditions
ConditionsYield
With sodium hydroxide at 45℃; for 14h;A 42%
B 52%
584-13-4

4-amino-1,2,4-triazole

(2,4-diF)C6H3C(O)CH2X, X=Cl or Br

(2,4-diF)C6H3C(O)CH2X, X=Cl or Br

86404-63-9

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

Conditions
ConditionsYield
With hydrogenchloride; sodium nitrite 1.) i-PrOH; Multistep reaction;
372-18-9

1,3-Difluorobenzene

86404-63-9

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

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: AlCl3
2: anhydrous potassium carbonate / CHCl3 / Heating
View Scheme
Multi-step reaction with 2 steps
1: CH2Cl2
View Scheme
Multi-step reaction with 2 steps
1: 80 percent / aluminum chloride / 1,2-dichloro-ethane / 7.5 h / 0 - 30 °C
2: 69 percent / sodium bicarbonate / toluene / 4 h / Heating
View Scheme
135270-13-2

1-(((2R,3R)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl)-methyl)-1H-1,2,4-triazole

86404-63-9

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

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 84 percent / H2O; dimethylsulfoxide / 3 h / 55 °C
2: 98 percent / Na2WO4*2H2O, aq. H2O2, aq. HCl / toluene / 1 h / 60 °C
3: 42 percent / 0.5 M aq. NaOH / 14 h / 45 °C
View Scheme
173787-23-0

(E)-2-(2,4-difluorophenyl)-2-buten-1-ol

86404-63-9

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

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1: 96 percent / Ti(O-iPr)4, t-butyl hydroperoxide, (-)-diethyl (2S,3S)-tartrate / CH2Cl2 / 48 h / -20 °C
2: 77 percent / dimethylsulfoxide; H2O / 3 h / 55 °C
3: Et3N / toluene / 0.5 h / 0 °C
4: 15percent aq. KOH / toluene / 2 h / 0 °C
5: 72 percent / NaOH / dimethylsulfoxide / 3 h / 80 °C
6: 98 percent / Na2WO4*2H2O, aq. H2O2, aq. HCl / toluene / 1 h / 60 °C
7: 42 percent / 0.5 M aq. NaOH / 14 h / 45 °C
View Scheme
Multi-step reaction with 6 steps
1: 96 percent / Ti(O-iPr)4, t-butyl hydroperoxide, (-)-diethyl (2S,3S)-tartrate / CH2Cl2 / 48 h / -20 °C
2: Et3N / CH2Cl2 / 0.5 h / 0 °C
3: 49 percent / NaOH / dimethylsulfoxide / 1 h / 80 °C
4: 84 percent / H2O; dimethylsulfoxide / 3 h / 55 °C
5: 98 percent / Na2WO4*2H2O, aq. H2O2, aq. HCl / toluene / 1 h / 60 °C
6: 42 percent / 0.5 M aq. NaOH / 14 h / 45 °C
View Scheme
147383-77-5

(S)-2-(2,4-Difluoro-phenyl)-2-((S)-1-methylsulfanyl-ethyl)-oxirane

86404-63-9

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

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 72 percent / NaOH / dimethylsulfoxide / 3 h / 80 °C
2: 98 percent / Na2WO4*2H2O, aq. H2O2, aq. HCl / toluene / 1 h / 60 °C
3: 42 percent / 0.5 M aq. NaOH / 14 h / 45 °C
View Scheme
182699-16-7

(2R,3S)-2-(2,4-Difluoro-phenyl)-3-methylsulfanyl-butane-1,2-diol

86404-63-9

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

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: Et3N / toluene / 0.5 h / 0 °C
2: 15percent aq. KOH / toluene / 2 h / 0 °C
3: 72 percent / NaOH / dimethylsulfoxide / 3 h / 80 °C
4: 98 percent / Na2WO4*2H2O, aq. H2O2, aq. HCl / toluene / 1 h / 60 °C
5: 42 percent / 0.5 M aq. NaOH / 14 h / 45 °C
View Scheme
182699-20-3

Methanesulfonic acid (2R,3R)-2-(2,4-difluoro-phenyl)-3-methyl-oxiranylmethyl ester

86404-63-9

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

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 49 percent / NaOH / dimethylsulfoxide / 1 h / 80 °C
2: 84 percent / H2O; dimethylsulfoxide / 3 h / 55 °C
3: 98 percent / Na2WO4*2H2O, aq. H2O2, aq. HCl / toluene / 1 h / 60 °C
4: 42 percent / 0.5 M aq. NaOH / 14 h / 45 °C
View Scheme

Methanesulfonic acid (2R,3S)-2-(2,4-difluoro-phenyl)-2-hydroxy-3-methylsulfanyl-butyl ester

86404-63-9

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

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 15percent aq. KOH / toluene / 2 h / 0 °C
2: 72 percent / NaOH / dimethylsulfoxide / 3 h / 80 °C
3: 98 percent / Na2WO4*2H2O, aq. H2O2, aq. HCl / toluene / 1 h / 60 °C
4: 42 percent / 0.5 M aq. NaOH / 14 h / 45 °C
View Scheme
182699-17-8

(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxymethyl-3-methyloxirane

86404-63-9

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

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: 77 percent / dimethylsulfoxide; H2O / 3 h / 55 °C
2: Et3N / toluene / 0.5 h / 0 °C
3: 15percent aq. KOH / toluene / 2 h / 0 °C
4: 72 percent / NaOH / dimethylsulfoxide / 3 h / 80 °C
5: 98 percent / Na2WO4*2H2O, aq. H2O2, aq. HCl / toluene / 1 h / 60 °C
6: 42 percent / 0.5 M aq. NaOH / 14 h / 45 °C
View Scheme
Multi-step reaction with 5 steps
1: Et3N / CH2Cl2 / 0.5 h / 0 °C
2: 49 percent / NaOH / dimethylsulfoxide / 1 h / 80 °C
3: 84 percent / H2O; dimethylsulfoxide / 3 h / 55 °C
4: 98 percent / Na2WO4*2H2O, aq. H2O2, aq. HCl / toluene / 1 h / 60 °C
5: 42 percent / 0.5 M aq. NaOH / 14 h / 45 °C
View Scheme

tert-Butyl-[(Z)-2-(2,4-difluoro-phenyl)-but-2-enyloxy]-dimethyl-silane

86404-63-9

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

Conditions
ConditionsYield
Multi-step reaction with 8 steps
1: 96 percent / Bu4NF / tetrahydrofuran / 1 h / 0 °C
2: 96 percent / Ti(O-iPr)4, t-butyl hydroperoxide, (-)-diethyl (2S,3S)-tartrate / CH2Cl2 / 48 h / -20 °C
3: 77 percent / dimethylsulfoxide; H2O / 3 h / 55 °C
4: Et3N / toluene / 0.5 h / 0 °C
5: 15percent aq. KOH / toluene / 2 h / 0 °C
6: 72 percent / NaOH / dimethylsulfoxide / 3 h / 80 °C
7: 98 percent / Na2WO4*2H2O, aq. H2O2, aq. HCl / toluene / 1 h / 60 °C
8: 42 percent / 0.5 M aq. NaOH / 14 h / 45 °C
View Scheme
Multi-step reaction with 7 steps
1: 96 percent / Bu4NF / tetrahydrofuran / 1 h / 0 °C
2: 96 percent / Ti(O-iPr)4, t-butyl hydroperoxide, (-)-diethyl (2S,3S)-tartrate / CH2Cl2 / 48 h / -20 °C
3: Et3N / CH2Cl2 / 0.5 h / 0 °C
4: 49 percent / NaOH / dimethylsulfoxide / 1 h / 80 °C
5: 84 percent / H2O; dimethylsulfoxide / 3 h / 55 °C
6: 98 percent / Na2WO4*2H2O, aq. H2O2, aq. HCl / toluene / 1 h / 60 °C
7: 42 percent / 0.5 M aq. NaOH / 14 h / 45 °C
View Scheme
182699-19-0

(2R,3S)-2-(2,4-Difluoro-phenyl)-3-methylsulfanyl-1-[1,2,4]triazol-1-yl-butan-2-ol

86404-63-9

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

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 98 percent / Na2WO4*2H2O, aq. H2O2, aq. HCl / toluene / 1 h / 60 °C
2: 42 percent / 0.5 M aq. NaOH / 14 h / 45 °C
View Scheme
182230-43-9

2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

A

C6H7FN2

B

86404-63-9

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

Conditions
ConditionsYield
With sodium hydroxide In water at 45℃; for 3h;

(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

A

C6H7FN2

B

86404-63-9

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

Conditions
ConditionsYield
With sodium hydroxide In water; ethyl acetate at 60℃; for 4h;

(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

A

C6H7FN2

B

86404-63-9

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

Conditions
ConditionsYield
With sodium hydroxide In water at 50℃; for 5h; Concentration;
1774-47-6

trimethylsulfoxonium iodide

86404-63-9

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

86386-76-7, 123632-22-4, 141113-42-0, 150024-48-9

1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1H-1,2,4-triazole

Conditions
ConditionsYield
With sodium hydroxide In toluene at 80℃; for 0.833333h; Corey-Chaykovsky epoxidation; microwave irradiation;97%
With sodium hydride In tetrahydrofuran; dimethyl sulfoxide at 25℃; for 2h; Inert atmosphere;91%
Stage #1: trimethylsulfoxonium iodide; 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone In dichloromethane at 20℃; for 0.166667h;
Stage #2: With potassium hydroxide In dichloromethane; water at 40 - 45℃; for 12h;
90%
106-96-7

propargyl bromide

86404-63-9

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

917078-24-1

2‑(2,4‑difluorophenyl)‑1‑(1H‑1,2,4‑triazol‑1‑yl)pent‑4‑yn‑2‑ol

Conditions
ConditionsYield
With zinc In tetrahydrofuran; N,N-dimethyl-formamide at 25℃; for 5h;95%
With zinc In tetrahydrofuran; N,N-dimethyl-formamide at 25℃; for 5h;95%
With zinc In tetrahydrofuran; N,N-dimethyl-formamide at 60℃; for 7h;95%
86404-63-9

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

1-(2,4-difluorophenyl)-1-hydroxy-2-(1H-1,2,4-triazol-1-yl)ethane

Conditions
ConditionsYield
With methanol; sodium tetrahydroborate In tetrahydrofuran at 20℃; for 3h;93%
With methanol; sodium tetrahydroborate In tetrahydrofuran at 20℃; for 3h;90.3%
With sodium tetrahydroborate In methanol at 20℃; for 0.5h;85%
188416-28-6

1-(4-chloro-5-fluoropyrimidin-6-yl)bromoethane

86404-63-9

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

(2RS,3SR)-2-(2,4-difluorophenyl)-3-(6-chloro-5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol hydrochloride

Conditions
ConditionsYield
Stage #1: 1-(4-chloro-5-fluoropyrimidin-6-yl)bromoethane With pyridine; zinc/copper couple; Cinchonin In tetrahydrofuran at -5℃; for 2h; Inert atmosphere;
Stage #2: 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone In tetrahydrofuran at 0 - 5℃; for 12h; Inert atmosphere;
Stage #3: With hydrogenchloride In tetrahydrofuran; water for 0.166667h; Catalytic behavior; Reagent/catalyst; Solvent; Inert atmosphere;
90%
459-57-4

4-fluorobenzaldehyde

86404-63-9

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

(Z)-1-(2,4-difluorophenyl)-3-(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one

Conditions
ConditionsYield
With piperidine; acetic acid In toluene Aldol Condensation; Reflux;89.4%

trimethylsulfoxonium iodide

86404-63-9

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

86386-76-7, 123632-22-4, 141113-42-0, 150024-48-9

1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1H-1,2,4-triazole

Conditions
ConditionsYield
With sodium hydride In tetrahydrofuran; dimethyl sulfoxide at 25℃; for 2h;89%
75-15-0

carbon disulfide

86404-63-9

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

3-(1H-1,2,4-triazol-1-yl)-7-fluoro-4H-thiochromen-4-one

Conditions
ConditionsYield
With manganese(IV) oxide; sodium acetate In dimethyl sulfoxide at 20℃;88%
79-24-3

Nitroethane

86404-63-9

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

(2R,3R)-3-nitro-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol

Conditions
ConditionsYield
With benzoyl chloride; (3ξ,8α,9R)-cinchonan-6',9-diol In N,N-dimethyl acetamide at -10℃;87.2%
Stage #1: Nitroethane With sodium t-butanolate In tetrahydrofuran at 0 - 5℃; for 2h; Inert atmosphere;
Stage #2: 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone In tetrahydrofuran at -20 - 15℃; for 16h;
Stage #3: With (S)-Malic acid In methanol; isopropyl alcohol for 0.5h; Resolution of racemate; Reflux;
410 g

1-(4-chloro-5-fluoropyrimidin-6-yl)chloroethane

86404-63-9

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

(2RS,3SR)-2-(2,4-difluorophenyl)-3-(6-chloro-5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol hydrochloride

Conditions
ConditionsYield
Stage #1: 1-(4-chloro-5-fluoropyrimidin-6-yl)chloroethane With α-picoline; zinc/copper couple; Cinchonin In tetrahydrofuran for 2h; Inert atmosphere;
Stage #2: 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone In tetrahydrofuran at 45 - 50℃; for 2h; Inert atmosphere;
Stage #3: With hydrogenchloride In tetrahydrofuran; water for 0.166667h; Inert atmosphere;
87.1%
188416-28-6

1-(4-chloro-5-fluoropyrimidin-6-yl)bromoethane

86404-63-9

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

188416-35-5

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

Conditions
ConditionsYield
With lead; samarium diiodide; 1-benzyl-3-(2-pyridylmethyl)-1H-benzimidazolium chloride; iodine; zinc In tetrahydrofuran at -5 - 40℃; for 1.33333h; Inert atmosphere;87%
With zinc(II) chloride Reformatsky Reaction;
With hydrogenchloride; zinc In tetrahydrofuran; water
1030268-24-6

trimethylsulphoxonium iodide

86404-63-9

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

86386-76-7, 123632-22-4, 141113-42-0, 150024-48-9

1-[2-(2,4-difluorophenyl)-2,3-epoxypropyl]-1H-1,2,4-triazole

Conditions
ConditionsYield
With sodium hydroxide In toluene at 60℃; for 3h;86%
With sodium hydroxide; cetyltrimethylammonim bromide In water; toluene at 60℃; for 4h;66%
With cetyl trimethyl ammonium bromide; sodium hydroxide In toluene at 60℃; for 3h;

C16H20BrFN2O4S

86404-63-9

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

C26H28F3N5O5S

Conditions
ConditionsYield
With zinc In diethyl ether; water at 25℃; for 0.5h; Inert atmosphere;86%

samarium diiodide

75-11-6

diiodomethane

86404-63-9

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

150194-53-9

2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazolo-1-yl)-3-iodopropane-2-ol

Conditions
ConditionsYield
In tetrahydrofuran; dichloromethane82%
124-38-9

carbon dioxide

86404-63-9

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

2-hydroxy-3-(1,2,4-triazol-1-yl)-7-fluorochromone

Conditions
ConditionsYield
With 18-crown-6 ether; potassium carbonate In dimethyl sulfoxide at 20℃; for 10h;81%
With 18-crown-6 ether; potassium carbonate In dimethyl sulfoxide at 20℃; for 10h;81%
86404-63-9

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

19481-82-4

2-bromopropionitrile

3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butyronitrile

Conditions
ConditionsYield
With trichlorosilane; zinc In tetrahydrofuran at -10℃; for 14h; Inert atmosphere;80.8%
75-07-0

acetaldehyde

86404-63-9

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

C12H11F2N3O2

Conditions
ConditionsYield
With potassium tert-butylate In dichloromethane at 20℃; Inert atmosphere; Molecular sieve;80%
12093-10-6

ferrocenecarboxaldehyde

86404-63-9

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

1-ferrocenyl-3-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-prop-2-en-1-one

Conditions
ConditionsYield
With piperidine; acetic acid In toluene byproducts: H2O; under N2 atm.; to stirred soln. of ligand, ferrocenecarboxaldehyde in dry toluene added five drops of piperidine and 5 drops of glacial acetic acid at room temp.; mixt. heated to reflux; kept at this temp. for 4-6 h,while water evapd. off; toluene evapd. off; residue purified by chromy. on silica gel (ethyl acetate/petroleum ether as eluent); elem. anal.;79.6%
100-10-7

4-dimethylamino-benzaldehyde

86404-63-9

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

(Z)-1-(2,4-difluorophenyl)-3-(4-(dimethylamino)phenyl)-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one

Conditions
ConditionsYield
With piperidine; acetic acid In toluene Aldol Condensation; Reflux;79.3%
104-87-0

4-methyl-benzaldehyde

86404-63-9

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

(Z)-1-(2,4-difluorophenyl)-3-(4-methylphenyl)-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one

Conditions
ConditionsYield
With piperidine; acetic acid In toluene Aldol Condensation; Reflux;79%
1258386-28-5

methyl 2-[6-(1-bromo-ethyl)-5-fluoropyrimidin-4-yl-sulfanyl]benzoate

86404-63-9

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

methyl 2-{6-[(1S,2R/1R,2S)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-[1,2,4]triazol-1-ylpropyl]-5-fluoropyrimidin-4-ylsulfanyl}benzoate

Conditions
ConditionsYield
Stage #1: methyl 2-[6-(1-bromo-ethyl)-5-fluoropyrimidin-4-yl-sulfanyl]benzoate; 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone With lead; iodine; zinc In tetrahydrofuran at 5 - 25℃; Inert atmosphere;
Stage #2: With water; ammonium chloride In ethyl acetate Product distribution / selectivity;
77.6%
123-11-5

4-methoxy-benzaldehyde

86404-63-9

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

(Z)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one

Conditions
ConditionsYield
With piperidine; acetic acid In toluene Aldol Condensation; Reflux;76.2%
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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