[2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate

Base Information

• Chemical Name: [2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
• CAS No.: 61397-56-6
• Molecular Formula: C18H15BrCl2O4
• Molecular Weight: 446.125
• European Community (EC) Number: 262-765-9
• Nikkaji Number: J1.542.852J
• Mol file: 61397-56-6.mol

Synonyms:C18H15BrCl2O4;61397-56-6;[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate;C18-H15-Br-Cl2-O4;(2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl benzoate;cis-2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-ylmethyl benzoate;61397-57-7;SCHEMBL6966505;STK524733;AKOS000583101;AKOS024307804;FT-0640751;2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-methanol benzoate

Chemical Property of [2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate

Chemical Property:

• Vapor Pressure: 8.54E-11mmHg at 25°C
• Melting Point: 116-117 °C(Solv: ethanol (64-17-5))
• Refractive Index: 1.59
• Boiling Point: 528.6 °C at 760 mmHg
• Flash Point: 273.5 °C
• PSA: 44.76000
• Density: 1.512 g/cm³
• LogP: 4.81350
• Storage Temp.: -20°C Freezer, Under Inert Atmosphere
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• Water Solubility.: 12μg/L at 20℃
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 443.95308
• Heavy Atom Count: 25
• Complexity: 460

Purity/Quality:

99% ^*data from raw suppliers

cis-[2-Bromomethyl-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methylBenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(OC(O1)(CBr)C2=C(C=C(C=C2)Cl)Cl)COC(=O)C3=CC=CC=C3
• General Description: **Conclusion:**

Technology Process of [2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate

There total 10 articles about [2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate 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: 54.0%

sodium benzoate (532-32-1) + (+/-)-2-(bromomethyl)-4-(chloromethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane (497250-93-8) → (+/-)-cis-[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-yl]methyl benzoate (61397-56-6) + trans-[2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate (61397-56-6,61397-57-7,68684-86-6,68751-58-6)

Guidance literature:

In N,N-dimethyl-formamide; at 160 - 165 ℃; for 6h;

DOI:10.1016/0957-4166(95)00161-H

Reference yield: 54.0%

sodium benzoate (532-32-1) + (+/-)-2-(bromomethyl)-4-(chloromethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane (497250-93-8) → (+/-)-cis-[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-yl]methyl benzoate (61397-56-6) + trans-[2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate (61397-56-6,61397-57-7,68684-86-6,68751-58-6)

Guidance literature:

In N,N-dimethyl-formamide; at 160 - 165 ℃; for 6h;

DOI:10.1016/0957-4166(95)00161-H

Reference yield: 50.0%

2-(2,4-dichlorophenyl)-2-bromomethyl-4-hydroxymethyl-1,3-dioxolane (68751-57-5) + benzoyl chloride (98-88-4) → (+/-)-cis-[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-yl]methyl benzoate (61397-56-6) + trans-[2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate (61397-56-6,61397-57-7,68684-86-6,68751-58-6)

Guidance literature:

In pyridine; at 5 ℃; for 3h;

DOI:10.1016/S0223-5234(97)83290-4

upstream raw materials:

2-(2,4-dichlorophenyl)-2-bromomethyl-4-hydroxymethyl-1,3-dioxolane

benzoyl chloride

sodium benzoate

(+/-)-2-(bromomethyl)-4-(chloromethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane

Downstream raw materials:

Benzoic acid (2R,4R)-2-(2,4-dichloro-phenyl)-2-imidazol-1-ylmethyl-[1,3]dioxolan-4-ylmethyl ester

cis-4-benzoyloxymethyl-2-(2,4-dichlorophenyl)-2-(1,2,3,5-tetrazol-1-ylmethyl)-1,3-dioxolane

Benzoic acid (2R,4R)-2-(2,4-dichloro-phenyl)-2-[1,2,4]triazol-1-ylmethyl-[1,3]dioxolan-4-ylmethyl ester

cis-2-(2,4-Dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolane-4-methanol

Refernces

Antimycotic Azoles. 6. Synthesis and Antifungal Properties of Terconazole, a Novel Triazole Ketal

10.1021/jm00358a032

The research focuses on the synthesis and antifungal properties of terconazole, a novel triazole ketal. The synthesis process involves several key chemicals and steps. Starting from cis-[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate (4), the sodium salt of triazole is coupled with the bromomethyl ketal in Me2SO at 130°C to produce a mixture of triazole derivatives. These derivatives are then saponified with NaOH in dioxane-water to yield alcohols 5 and 6. Alcohol 5 is converted to the corresponding methanesulfonate 7, which is coupled with the sodium salt of phenol 8 to give terconazole 3b. Phenol 8 is prepared from 1-(4-methoxyphenyl)piperazine (9) through reductive alkylation with acetone and demethylation with 48% HBr solution. The synthesized terconazole exhibits high topical in vivo activity against vaginal candidosis in rats and dermatophytosis in guinea pigs, showing potential as an effective treatment for superficial fungal infections.

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