4-Amino-1-[1-(4-chloro-phenoxy)-3,3-dimethyl-2-oxo-butyl]-4H-[1,2,4]triazol-1-ium; chloride
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Conditions | Yield |
---|---|
With hydrogenchloride; sodium nitrite at 0 - 20℃; | 81% |
1,2,4-Triazole
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Conditions | Yield |
---|---|
With hydrogenchloride; sodium hydroxide; potassium carbonate In water; acetone; toluene | |
With hydrogenchloride; sodium hydroxide; potassium carbonate In water; acetone; toluene | |
With hydrogenchloride; sodium hydroxide; potassium carbonate In water; acetone; toluene |
(R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Conditions | Yield |
---|---|
In water pH=6.0; Kinetics; Activation energy; pH-value; |
(S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Conditions | Yield |
---|---|
In water pH=6.0; Kinetics; Activation energy; pH-value; |
1,2,3-triazole
1-chloro-3,3-dimethyl-butan-2-one
4-chloro-phenol
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Conditions | Yield |
---|---|
Stage #1: 1,2,3-triazole; 1-chloro-3,3-dimethyl-butan-2-one; 4-chloro-phenol With potassium carbonate In dichloromethane at 100℃; for 4h; Stage #2: With sulfuryl dichloride In dichloromethane at 50℃; for 3h; Temperature; Solvent; |
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Conditions | Yield |
---|---|
With aluminum isopropoxide In isopropyl alcohol at 150℃; for 8h; Temperature; Inert atmosphere; | 99.6% |
4-fluoroboronic acid
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
1-(4'-fluorobiphenyl-4-yloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Conditions | Yield |
---|---|
With palladium on activated charcoal; potassium carbonate; CyJohnPhos In N,N-dimethyl acetamide; water at 80℃; for 48h; Suzuki Coupling; Schlenk technique; Inert atmosphere; | 98% |
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
phenylboronic acid
1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Conditions | Yield |
---|---|
With palladium on activated charcoal; potassium carbonate; CyJohnPhos In N,N-dimethyl acetamide; water at 105℃; for 2h; Temperature; Suzuki Coupling; Schlenk technique; Inert atmosphere; Microwave irradiation; | 97% |
With palladium on activated charcoal; potassium carbonate; CyJohnPhos In N,N-dimethyl acetamide; water at 80℃; for 48h; Temperature; Time; Concentration; Reagent/catalyst; Suzuki Coupling; Schlenk technique; Inert atmosphere; | 85% |
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Conditions | Yield |
---|---|
With potassium carbonate In methanol at 25℃; for 1h; Reflux; | 90% |
ethanol
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Conditions | Yield |
---|---|
for 6h; Reflux; | 85% |
trimethyltin(IV)chloride
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-1-(4-(trimethylstannyl)phenoxy)butan-2-one
Conditions | Yield |
---|---|
Stage #1: trimethyltin(IV)chloride With ammonia; sodium Stage #2: 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one for 1.5h; Concentration; Time; Reagent/catalyst; UV-irradiation; | 77% |
water
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Conditions | Yield |
---|---|
In methanol at 20℃; for 6h; | 73% |
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butanol-2
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butanol-2
Conditions | Yield |
---|---|
With titanium tetrachloride; tetrabutylammonium borohydride In dichloromethane Product distribution; 1) 30 min, room temp.; 2) 1 h, room temp.; also other Lewis acid, other solv.; | |
With tetrabutylammonium borohydride; zinc(II) chloride 1) CH2Cl2, ether, 30 min, room temp.; 2) CH2Cl2, 1 h, room temp.; Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts; | |
With titanium tetrachloride; tetrabutylammonium borohydride 1) CH2Cl2, 30 min, room temp.; 2) CH2Cl2, 1 h, room temp.; Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts; | |
With soil at 15℃; Kinetics; Further Variations:; Reagents; Decomposition; |
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
Conditions | Yield |
---|---|
With sodium tetrahydroborate In tetrahydrofuran for 1h; Ambient temperature; | |
With formic acid; triethylamine In cyclohexane | |
With concentrated aqueous hydrochloric acid; sodium borohydrid; sodium hydrogencarbonate In methanol; water |
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
A
1-[(4-chlorophenoxy)methyl]-1,2,4-triazole
B
3,3-dimethyl-1-(1,2,4-triazol-1-yl)-2-butanone
Conditions | Yield |
---|---|
In acetone at 25 - 30℃; for 4h; Decomposition; UV-irradiation; Further byproducts given; |
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
A
1-[(4-chlorophenoxy)methyl]-1,2,4-triazole
B
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
Conditions | Yield |
---|---|
With alluvial soil for 48h; Kinetics; Further Variations:; Reagents; time; Decomposition; UV-irradiation; |
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Toluene-4-sulfonic acid (S)-1-[(S)-(4-chloro-phenoxy)-[1,2,4]triazol-1-yl-methyl]-2,2-dimethyl-propyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: NaBH4 / tetrahydrofuran / 1 h / Ambient temperature 2: 1.) NaH / 1.) THF, room temp., 30 min.; 2.) THF,0 deg C to room temp., 1 h. View Scheme |
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Toluene-4-sulfonic acid (S)-1-[(R)-(4-chloro-phenoxy)-[1,2,4]triazol-1-yl-methyl]-2,2-dimethyl-propyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: NaBH4 / tetrahydrofuran / 1 h / Ambient temperature 2: 1.) NaH / 1.) THF, room temp., 30 min.; 2.) THF,0 deg C to room temp., 1 h. View Scheme |
hydrogen sulfide
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Conditions | Yield |
---|---|
With 1-methyl-pyrrolidin-2-one In dichloromethane | |
With 1-methyl-pyrrolidin-2-one In dichloromethane | |
With 1-methyl-pyrrolidin-2-one In dichloromethane | |
With 1-methyl-pyrrolidin-2-one In dichloromethane | |
With 1-methyl-pyrrolidin-2-one In dichloromethane |
phosgene
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Conditions | Yield |
---|---|
With pyridine In tetrahydrofuran; n-Butyl chloride |
mercury (II) chloride
propargyl bromide
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
aluminium
Conditions | Yield |
---|---|
With ammonium chloride In tetrahydrofuran |
sulfuric acid
aluminum isopropoxide
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
Conditions | Yield |
---|---|
In water; isopropyl alcohol |
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
methyl iodide
1-(4-chloro-phenoxy)-2,3,3-trimethyl-1-[1,2,4]triazol-1-yl-butan-2-ol
Conditions | Yield |
---|---|
With ammonium chloride; magnesium In water; ethyl acetate |
Pentachlorophenol
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
copper(II) 2,3,4,5,6-pentachlorophenolate (3,3-dimethyl-1-(1-H-1,2,4-triazolyl-1)-1-(4-chlorophenoxy)butan-2-one)
Conditions | Yield |
---|---|
With sodium hydroxide In methanol addn. of CuCl2 and L1 to soln. of NaOH and PCP, stirred, 30 min., pptn; filtered off, washed with methanol, dried in air, elem. anal.; |
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
copper(II) chloride (3,3-dimethyl-1-(1-H-1,2,4-triazolyl-1)-1-(4-chlorophenoxy)butan-2-one)
Conditions | Yield |
---|---|
In methanol vigorous stirring, 24 h, pale-blue ppt.; filtered off, washed with methanol and absolute ether, dried in vac., elem. anal.; |
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
A
(R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
B
(S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Conditions | Yield |
---|---|
With ChiralpakADH column In methanol; carbon dioxide at 25℃; Resolution of racemate; Supercritical conditions; optical yield given as %ee; | |
Resolution of racemate; |
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Conditions | Yield |
---|---|
With chiralpak IC column In hexane; isopropyl alcohol at 20℃; Thermodynamic data; Solvent; Temperature; Resolution of racemate; enantioselective reaction; |
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
A
1-phenoxy-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
B
1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: sodium; ammonia 1.2: 1.5 h / UV-irradiation 2.1: bis-triphenylphosphine-palladium(II) chloride; triphenylphosphine; cesium fluoride; copper(l) iodide / toluene / 48 h / 100 °C / Schlenk technique; Inert atmosphere View Scheme |
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
1-(4'-fluorobiphenyl-4-yloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: sodium; ammonia 1.2: 1.5 h / UV-irradiation 2.1: bis-triphenylphosphine-palladium(II) chloride; triphenylphosphine; cesium fluoride; copper(l) iodide / toluene / 48 h / 100 °C / Schlenk technique; Inert atmosphere View Scheme |
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
A
3,3-dimethyl-1-(4-(naphthalen-1-yl)phenoxy)-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: sodium; ammonia 1.2: 1.5 h / UV-irradiation 2.1: bis-triphenylphosphine-palladium(II) chloride; triphenylphosphine; cesium fluoride; copper(l) iodide / toluene / 48 h / 100 °C / Schlenk technique; Inert atmosphere View Scheme |
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
1-phenoxy-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: sodium; ammonia 1.2: 1.5 h / UV-irradiation 2.1: bis-triphenylphosphine-palladium(II) chloride; triphenylphosphine; cesium fluoride; copper(l) iodide / toluene / 48 h / 100 °C / Schlenk technique; Inert atmosphere View Scheme |
1-Naphthylboronic acid
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
3,3-dimethyl-1-(4-(naphthalen-1-yl)phenoxy)-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Conditions | Yield |
---|---|
With palladium on activated charcoal; potassium carbonate; CyJohnPhos In N,N-dimethyl acetamide; water at 80℃; for 48h; Suzuki Coupling; Schlenk technique; Inert atmosphere; | 5 %Chromat. |
IUPAC Name: 1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
Molecular Formula: C14H16ClN3O2
Molecular Weight: 293.75 g/mol
SMILES: n1([C@@H](Oc2ccc(Cl)cc2)C(C(C)(C)C)=O)cncn1
InChI: InChI=1/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
EINECS: 256-103-8
Classification Code: Agricultural Chemical; Drug / Therapeutic Agent; Fungicide; Fungicide, bactericide, wood preservative; Fungicides, industrial; Mutation data; Pesticides
Product Categories: FUNGICIDE; 2000/60/EC; Alpha sort; ConazolesMethod Specific; Endocrine Disruptors (Draft) Pesticides & Metabolites; EPA; European Community: ISO and DIN; Fungicides; Pesticides; Q-ZAlphabetic; TP-TZMethod Specific; Endocrine Disruptors (Draft)Alphabetic
storage temperature: APPROX 4 °C
Water Solubility: 0.026 g/100 mL
Index of Refraction: 1.579
Molar Refractivity: 78.85 cm3
Molar Volume: 237 cm3
Polarizability: 31.25×10-24 cm3
Surface Tension: 42.4 dyne/cm
Density: 1.23 g/cm3
Flash Point: 221 °C
Enthalpy of Vaporization: 69.92 kJ/mol
Boiling Point: 441.9 °C at 760 mmHg
Melting Point: 82 °C
Vapour Pressure of Triadimefon (CAS NO.43121-43-3): 5.26E-08 mmHg at 25 °C
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
dog | LD50 | oral | > 500mg/kg (500mg/kg) | Pesticide Manual. Vol. 9, Pg. 831, 1991. | |
mouse | LC50 | inhalation | 2337mg/m3 (2337mg/m3) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 34(5), Pg. 64, 1990. | |
mouse | LD50 | oral | 1gm/kg (1000mg/kg) | Pesticide Manual. Vol. 9, Pg. 831, 1991. | |
quail | LD50 | oral | 1750mg/kg (1750mg/kg) | Pesticide Manual. Vol. 9, Pg. 831, 1991. | |
rabbit | LD50 | oral | 500mg/kg (500mg/kg) | "Wirksubstanzen der Pflanzenschutz und Schadlingsbekampfungsmittel," Perkow, W., Berlin, Verlag Paul Parey, 1971-1976Vol. -, Pg. -, 1971/1976. | |
rat | LC50 | inhalation | 2450mg/m3 (2450mg/m3) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 34(5), Pg. 64, 1990. | |
rat | LD50 | oral | 363mg/kg (363mg/kg) | Defense des Vegetaux. Vol. 31, Pg. 97, 1977. | |
rat | LD50 | skin | > 5gm/kg (5000mg/kg) | Farm Chemicals Handbook. Vol. -, Pg. C38, 1991. |
Poison by ingestion. Mutation data reported. When heated to decomposition it emits very toxic fumes of Cl− and NOx.
Hazard Codes: Xn,N,T,F
Risk Statements: 22-43-51/53-39/23/24/25-23/24/25-11
R22:Harmful if swallowed.
R43:May cause sensitization by skin contact.
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
R39:Danger of very serious irreversible effects.
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
R11:Highly flammable.
Safety Statements: 24-37-61-45-36/37
S24:Avoid contact with skin.
S37:Wear suitable gloves.
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S36/37:Wear suitable protective clothing and gloves.
RIDADR: 2588
RTECS: EL7100000
HazardClass: 6.1(b)
PackingGroup of Triadimefon (CAS NO.43121-43-3): III
Triadimefon (CAS NO.43121-43-3), its Synonyms are 1-(1,2,4-Triazoyl-1)-1-(4-chloro-phenoxy)-3,3-dimethylbutanone ; 1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-butan-2-one ; 1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone ; 1H-1,2,4-Triazole, 1-((tert-butylcarbonyl-4-chlorophenoxy)methyl)- ; Acizol ; Adifon ; Amiral ; Azocene ; Bayleton CF ; Bayleton Total ; Bayleton triple . It is colorless to pale yellow crystalline solid with a slight odor.
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