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| CAS No.: | 119446-68-3 |
|---|---|
| Name: | Difenoconazole |
| Molecular Structure: | |
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|
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| Formula: | C19H17Cl2N3O3 |
| Molecular Weight: | 406.268 |
| Synonyms: | CGA 169374;1H-1,2,4-Triazole,1-[[2-[2-chloro-4-(4- chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan- 2-yl]methyl]-;1-((2-(2-Chloro-4-(4-chlorophenoxy)phenyl)-4-methyl-1,3-dioxolan-2-yl)methyl)-1H-1,2,4-triazole;Difenoconazole 95%TC;Dragon;Score EC 250;Dividend (fungicide);Dividend;Difenoconazol; |
| Density: | 1.41g/cm3 |
| Melting Point: | 76 °C |
| Boiling Point: | 547 °C at 760 mmHg |
| Flash Point: | 284.6 °C |
| Solubility: | 15 mg/L at 25 °C in water |
| Appearance: | colorless solid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-41-43 |
| Safety: | 26-36/37/39 |
| PSA: | 58.40000 |
| LogP: | 4.66550 |
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- 119446-68-3
difenconazole
| Conditions | Yield |
|---|---|
| With potassium hydroxide In dimethyl sulfoxide; N,N-dimethyl-formamide at 140 - 145℃; | 97.2% |
- 119446-68-3
difenconazole
| Conditions | Yield |
|---|---|
| Stage #1: C19H19Cl2N4O3(1+)*Br(1-) With hydrogenchloride; sodium nitrite In water at 5 - 20℃; for 2h; Stage #2: With water at 40℃; Temperature; Alkaline conditions; | 95% |
- 288-88-0
1,2,4-Triazole
- 119446-68-3
difenconazole
| Conditions | Yield |
|---|---|
| With potassium carbonate; potassium iodide In N,N-dimethyl-formamide at 185℃; for 0.25h; Solvent; Temperature; Reagent/catalyst; Microwave irradiation; | 92.6% |
| With trimethyldodecylammonium chloride; potassium hydroxide In 1-methyl-pyrrolidin-2-one at 130℃; Reagent/catalyst; | 83% |
| With potassium carbonate In 1-methyl-pyrrolidin-2-one at 163℃; for 5.5h; Temperature; | 27 g |
- 106-48-9
4-chloro-phenol
- 119446-68-3
difenconazole
| Conditions | Yield |
|---|---|
| Stage #1: 2-(2,4-dichlorophenyl)-2-bromomethyl-4-methyl-1,3-dioxolane; potassium-1H-1,2,4-triazol With potassium carbonate In dimethyl sulfoxide at 150℃; for 8h; Green chemistry; Stage #2: 4-chloro-phenol With potassium carbonate In toluene for 10h; Reflux; Green chemistry; | 166.8 g |
- 2234-16-4
1-(2,4-dichlorophenyl)ethan-1-one
- 119446-68-3
difenconazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: dihydrogen peroxide; sodium carbonate; bromine / dichloromethane / 20 - 40 °C / Green chemistry 2.1: toluene-4-sulfonic acid / toluene / 4 h / Reflux; Green chemistry 3.1: potassium carbonate / dimethyl sulfoxide / 8 h / 150 °C / Green chemistry 3.2: 10 h / Reflux; Green chemistry View Scheme |
- 541-73-1
1,3-Dichlorobenzene
- 119446-68-3
difenconazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: 4 h / 60 °C / Ionic liquid; Green chemistry 2.1: dihydrogen peroxide; sodium carbonate; bromine / dichloromethane / 20 - 40 °C / Green chemistry 3.1: toluene-4-sulfonic acid / toluene / 4 h / Reflux; Green chemistry 4.1: potassium carbonate / dimethyl sulfoxide / 8 h / 150 °C / Green chemistry 4.2: 10 h / Reflux; Green chemistry View Scheme |
- 119446-68-3
difenconazole
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water; toluene at 60℃; pH=8 - 9; Large scale; |
- 119446-68-3
difenconazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: potassium hydroxide / water / 11 h / 97 °C 2: hydrogen bromide / 4.5 h / 55 °C 3: potassium carbonate / 1-methyl-pyrrolidin-2-one / 5.5 h / 163 °C View Scheme |
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3,4'-Dichlorobiphenyl ether
- 119446-68-3
difenconazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: aluminum (III) chloride / 1,2-dichloro-ethane / 10 - 50 °C 2: sulfuric acid / 1,2-dichloro-ethane / Reflux 3: 1-bromo-1,2,4-triazole / 5 - 10 °C 4: potassium hydroxide / dimethyl sulfoxide; N,N-dimethyl-formamide / 140 - 145 °C View Scheme |
- 119851-28-4
1-(2-chloro-4-(4-chlorophenoxy)phenyl)-ethan-1-one
- 119446-68-3
difenconazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: sulfuric acid / 1,2-dichloro-ethane / Reflux 2: 1-bromo-1,2,4-triazole / 5 - 10 °C 3: potassium hydroxide / dimethyl sulfoxide; N,N-dimethyl-formamide / 140 - 145 °C View Scheme |
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Specification
The IUPAC name of Difenoconazole is 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole. With the CAS registry number 119446-68-3, it is also named as Dragon. The product's categories are Alpha Sort; Conazoles Pesticides & Metabolites; D; D Alphabetic; DID - DIN; Fungicides; Pesticides, and the other registry number is 1135441-03-0. Besides, it is colorless solid, which should be stored in sealed place at 0-6 °C. In addition, its molecular formula is C19H17Cl2N3O3 and molecular weight is 406.27.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.92; (4)ACD/LogD (pH 7.4): 4.92; (5)ACD/BCF (pH 5.5): 3198.03; (6)ACD/BCF (pH 7.4): 3217.81; (7)ACD/KOC (pH 5.5): 11210.34; (8)ACD/KOC (pH 7.4): 11279.66; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.641; (13)Molar Refractivity: 103.69 cm3; (14)Molar Volume: 287.1 cm3; (15)Surface Tension: 50.3 dyne/cm; (16)Density: 1.41 g/cm3; (17)Flash Point: 284.6 °C; (18)Melting Point: 76 °C; (19)Water Solubility: 15 mg/L at 25 °C; (20)Enthalpy of Vaporization: 82.62 kJ/mol; (21)Boiling Point: 547 °C at 760 mmHg; (22)Vapour Pressure: 5.09E-12 mmHg at 25 °C.
Uses of Difenoconazole: this chemical is triazole fungicides. It is used as an demethylation inhibitor of sterol. It is also used for the treatment of foliage and seed.
When you are using this chemical, please be cautious about it as the following: it is harmful if swallowed. It is also risk of serious damage to the eyes. Moreover, it may cause sensitization by skin contact. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)SMILES: Clc4ccc(Oc1ccc(c(Cl)c1)C2(OCC(O2)C)Cn3ncnc3)cc4
(2)InChI: InChI=1/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
(3)InChIKey: BQYJATMQXGBDHF-UHFFFAOYAF
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| duck | LD50 | oral | > 2150mg/kg (2150mg/kg) | Pesticide Manual. Vol. 9, Pg. 277, 1991. | |
| rabbit | LD50 | skin | > 2010mg/kg (2010mg/kg) | Pesticide Manual. Vol. 9, Pg. 277, 1991. | |
| rat | LC50 | inhalation | > 45mg/m3/4H (45mg/m3) | Pesticide Manual. Vol. 9, Pg. 277, 1991. | |
| rat | LD50 | oral | 1453mg/kg (1453mg/kg) | Pesticide Manual. Vol. 9, Pg. 277, 1991. |