1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol

Base Information

• Chemical Name: 1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol
• CAS No.: 83657-24-3
• Molecular Formula: C15H17Cl2N3O
• Molecular Weight: 326.225
• Hs Code.: 3808999000
• European Community (EC) Number: 617-485-5,688-588-0
• Wikidata: Q3028354
• NCI Thesaurus Code: C97992
• ChEMBL ID: CHEMBL551746
• Mol file: 83657-24-3.mol

Synonyms:1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-penten-3-ol;diniconazole;S 3308;S-3308L

Chemical Property of 1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol

Chemical Property:

• Appearance/Colour: White powder
• Vapor Pressure: 7.35E-11mmHg at 25°C
• Melting Point: 134~156 °C
• Refractive Index: 1.592
• Boiling Point: 501.1 °C at 760 mmHg
• PKA: 12.89±0.20(Predicted)
• Flash Point: 256.8 °C
• PSA: 50.94000
• Density: 1.27 g/cm³
• LogP: 3.99000
• Storage Temp.: Inert atmosphere,Room Temperature
• Water Solubility.: 4 mg/L at 25 ℃
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 325.0748676
• Heavy Atom Count: 21
• Complexity: 384

Purity/Quality:

99% ^*data from raw suppliers

Diniconazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T:Toxic

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O
• Isomeric SMILES: CC(C)(C)C(/C(=C/C1=C(C=C(C=C1)Cl)Cl)/N2C=NC=N2)O
• Uses: Diniconazole is used to control leaf and ear diseases in cereals, powdery mildew in vines, rust and black spot in roses, leaf spot in peanuts, Sigatoka disease in bananas, and Uredinales in coffee. It is also used on fruit, vegetables and ornamentals.

Technology Process of 1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol

There total 8 articles about 1-(2,4-Dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 98.0%

1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)-4,4-dimethyl-pent-1-en-3-ol (76713-90-1,83657-16-3) + diethyl ether (60-29-7,927820-24-4) + 2-dimethylamino-1-phenyl-propan-1-ol (17605-71-9) + (E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-1-penten-3-one (76715-39-4) + N-methylaniline (100-61-8) → diniconazole (83657-24-3,101179-53-7,76714-88-0,83657-19-6,70217-36-6)

Guidance literature:

With hydrogenchloride; LiAlH₄; In hexane;

Reference yield:

2,4-dichlorobenzaldeyhde (874-42-0) + 3,3-dimethyl-1-(1,2,4-triazol-1-yl)-2-butanone (58905-32-1) → diniconazole (83657-24-3,101179-53-7,76714-88-0,83657-19-6,70217-36-6)

Guidance literature:

3,3-dimethyl-1-(1,2,4-triazol-1-yl)-2-butanone; With sodium hydroxide; In toluene; at 35 - 60 ℃; for 1h; pH=7;

2,4-dichlorobenzaldeyhde; With piperidine; acetic acid; In toluene; at 70 - 75 ℃; for 1h;

Reference yield:

d,l-norephedrine hydrochloride (53631-70-2) + (E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-1-penten-3-one (76715-39-4) → diniconazole (83657-24-3,101179-53-7,76714-88-0,83657-19-6,70217-36-6)

Guidance literature:

With hydrogenchloride; sodium borohydrid; hydrogen; In N-methyl-acetamide; chloroform; 1,2-dichloro-ethane;

upstream raw materials:

norepinephrine

(E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-1-penten-3-one

d,l-norephedrine hydrochloride

diethyl ether

Downstream raw materials:

(E)-(R)-1-(2,4-dichlorophenyl)-4,4-dimethyl 2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol

(S)-diniconazole

Refernces

• 1、 -. "Fungicide mixture". . . Retrieved 2008/06/13.
• 2、 -. "Fungicidal mixtures". . . Retrieved 2008/06/13.