Difenoconazole

Iupac Name：1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

CAS No.: 119446-68-3

Molecular Weight：406.26300

Modify Date.: 2022-11-07 01:41

Introduction: Difenoconazole is a kind of triazole-type fungicide. It is a broad-spectrum triazole fungicide. It takes effect through acting as the inhibitor of sterol 14α-demethylase, blocking the biosynthesis of sterol. Through inhibiting the sterol biosynthesis process, it inhibits the mycelia growth and germination of pathogens by spores, ultimately suppressing the proliferation of fungi. Difenoconazole has been extensively used in a wide range of crops in many countries due to its ability to control various fungal diseases. It is also one of the most important and widely-used pesticides for disease control in rice. View more+

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1. Names and Identifiers

1.1 Name: Difenoconazole
1.2 Synonyms: 1-((2-(2-Chloro-4-(4-chlorophenoxy)phenyl)-4-methyl-1,3-dioxolan-2-yl)methyl)-1H-1,2,4-triazole 1-[[2-[2-Chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole 1H-1,2,4-Triazole, 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]- 1H-1,2,4-Triazole,1-[[2-[2-chloro-4-(4- chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan- 2-yl]methyl]- BaiJunTong Bardos Neu CGA 169374 Difenconazole Difenoconazol Dividend Dividend (fungicide) Dragon Plover Score Score 10WG Score EC 250 Sico

1.3 CAS No.: 119446-68-3

1.4 CID: 86173

1.5 EINECS(EC#): 601-613-1

1.6 Molecular Formula: C19H17Cl2N3O3 (isomer)

1.7 Inchi: InChI=1S/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

1.8 InChkey: BQYJATMQXGBDHF-UHFFFAOYSA-N

1.9 Canonical Smiles: CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl

1.10 Isomers Smiles: CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl

2. Properties

2.1 Density: 1.41g/cm3

2.1 Melting point: 76°C

2.1 Boiling point: 220°C

2.1 Refractive index: 1.641

2.1 Flash Point: 284.6ºC

2.1 Precise Quality: 405.06500

2.1 PSA: 58.40000

2.1 logP: 4.66550

2.1 Solubility: 3.3 mg/L (20 ºC)

2.2 Appearance: colorless solid

2.3 Storage: 0-6°C

2.4 pKa: 2.94±0.12(Predicted)

2.5 Water Solubility: 3.3 mg/L (20 oC)

2.6 StorageTemp: 0-6°C

3. Use and Manufacturing

3.1 Agricultural Uses: Fungicide: For suppression of fungi diseases in crops and seeds.

3.2 Definition: ChEBI: A member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2-chloro-4-(4-chlorophenoxy)phenyl and 1,2,4-triazol-1-ylmethyl groups. A broad spectrum fungicide with novel broad-range activity used as a spray or seed treatment. Itis moderately toxic to humans, mammals, birds and most aquatic organisms.

3.3 Usage: Agricultural fungicide.

4. Safety and Handling

4.1 Symbol: GHS07, GHS09

4.1 Hazard Codes: Xn

4.1 Signal Word: Warning

4.1 Risk Statements: R22; R41; R43

4.1 Safety Statements: S26-S36/37/39

4.1 Hazard Declaration: H302 + H332-H410

4.1 RIDADR: UN 3077 9 / PGIII

4.1 Caution Statement: P273-P501

4.1 WGK Germany: 3

4.1 RTECS: XZ4380000

4.1 Safety: Hazard Codes?Xn
Risk Statements 22-41-43
R22:Harmful if swallowed.?
R41:Risk of serious damage to the eyes.?
R43:May cause sensitization by skin contact.
Safety Statements 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
RTECS XZ4380000

4.2 Toxicity

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.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H319 Causes serious eye irritation H410 Very toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P391 Collect spillage.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

Mass spectrum (electron ionization)

7. Other Information

7.0 Merck: 13,3160

7.1 BRN: 9073356

7.2 Uses: Pestanal is an fungicide that exhibits a broad spectrum of activities against a wide variety of fungi including members of the Aschomycetes, Basidomycetes and Deuteromycetes families.

7.3 Definition: ChEBI: A member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2-chloro-4-(4-chlorophenoxy)phenyl and 1,2,4-triazol-1-ylmethyl groups. A broad spectrum fungicide with novel broad-range activity used as a spray or seed treatment. It is moderately toxic to humans, mammals, birds and most aquatic organisms.

7.4 Uses: Agricultural fungicide.

7.5 Agricultural Uses: Fungicide: For suppression of fungi diseases in crops and seeds.

7.6 Trade name: CGA 169374®; DIVIDEND®; DIVIDEND® EXTREME FUNGICIDE; HELIX®; SCORE®; TECHNICAL CGA-169374®

8. Computational chemical data

Molecular Weight: 406.26300g/mol
Molecular Formula: C₁₉H₁₇Cl₂N₃O₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 405.0646968
Monoisotopic Mass: 405.0646968
Complexity: 495
Rotatable Bond Count: 5
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 58.4
Heavy Atom Count: 27
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 2
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB7MAAGAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAAAB0AAAHgIIAAAADBbhmCY3HoYIFACiAiBDJAASCAswpYAdyAAOCoifLiKFuxunOCCswBMeqAeQ4KwOICAAAQABAABAQAACAAIAAAAAAAAAAA==