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Basic Information

Molecular Structure:
CAS No.:	119446-68-3
Name:	Difenoconazole
Article Data:	10

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

Synthetic route

: 2-(bromomethyl)-2-(2-chloro-4-(4-chlorophenoxy)phenyl)-4-methyl-1,3-dioxolane

: 119446-68-3
difenconazole

Conditions

Conditions	Yield
With potassium hydroxide In dimethyl sulfoxide; N,N-dimethyl-formamide at 140 - 145℃;	97.2%

: C19H19Cl2N4O3(1+)*Br(1-)

: 119446-68-3
difenconazole

Conditions

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

: 2-(bromomethyl)-2-(2-chloro-4-(4-chlorophenoxy)phenyl)-4-methyl-1,3-dioxolane

: 119446-68-3
difenconazole

Conditions

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

: 2-(2,4-dichlorophenyl)-2-bromomethyl-4-methyl-1,3-dioxolane

: 106-48-9
4-chloro-phenol

: potassium 1,2,4-triazolate

: 119446-68-3
difenconazole

Conditions

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

...Expand

: 2234-16-4
1-(2,4-dichlorophenyl)ethan-1-one

: 119446-68-3
difenconazole

Conditions

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

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

: difenoconazole nitrate

: 119446-68-3
difenconazole

Conditions

Conditions	Yield
With sodium hydroxide In water; toluene at 60℃; pH=8 - 9; Large scale;

: 4-((2-(2-chloro-4-(4-chlorophenoxy)phenyl)-4-methyl-1,3-dioxolan-2-yl)methyl)-4H-1,2,4-triazole

: 119446-68-3
difenconazole

Conditions

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

: 6842-62-2
3,4'-Dichlorobiphenyl ether

: 119446-68-3
difenconazole

Conditions

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

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)	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.

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