4-(3-Chloropropyl)-4-(4-fluorophenyl)-1,3-dioxolane

Base Information

• Chemical Name: 4-(3-Chloropropyl)-4-(4-fluorophenyl)-1,3-dioxolane
• CAS No.: 3308-94-9
• Molecular Formula: C12H14ClFO2
• Molecular Weight: 244.693
• Hs Code.: 2932999099
• DSSTox Substance ID: DTXSID10954702
• Mol file: 3308-94-9.mol

Synonyms:4-(3-chloropropyl)-4-(4-fluorophenyl)-1,3-dioxolane;55396-00-4;DTXSID10954702

Chemical Property of 4-(3-Chloropropyl)-4-(4-fluorophenyl)-1,3-dioxolane

Chemical Property:

• Appearance/Colour: clear colourless to faint yellow oily liquid
• Vapor Pressure: 0.00061mmHg at 25°C
• Refractive Index: 1.505-1.5075
• Boiling Point: 320.05 °C at 760 mmHg
• Flash Point: 147.361 °C
• PSA: 18.46000
• Density: 1.205 g/cm³
• LogP: 3.04430
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: insoluble
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 244.0666355
• Heavy Atom Count: 16
• Complexity: 219

Purity/Quality:

99.9% ^*data from raw suppliers

2-(3-Chloropropyl)-2-(4-fluorophenyl)-1,3-dioxolane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(OCO1)(CCCCl)C2=CC=C(C=C2)F

Technology Process of 4-(3-Chloropropyl)-4-(4-fluorophenyl)-1,3-dioxolane

There total 4 articles about 4-(3-Chloropropyl)-4-(4-fluorophenyl)-1,3-dioxolane 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%

ethylene glycol (107-21-1) + 4-(4-fluorophenyl)-4-oxo-n-butyl chloride (3874-54-2,41167-07-1) → 4-chloro-1-(4-fluorophenyl)-1,1-(ethylenedioxy)butane (3308-94-9)

Guidance literature:

With toluene-4-sulfonic acid; In water; toluene; for 16h; Inert atmosphere; Reflux;

DOI:10.1016/j.bmcl.2011.04.098

Reference yield:

4-(4-fluorophenyl)-4-oxo-n-butyl chloride (3874-54-2,41167-07-1) → 4-chloro-1-(4-fluorophenyl)-1,1-(ethylenedioxy)butane (3308-94-9)

Guidance literature:

With toluene-4-sulfonic acid; In ethylene glycol; benzene;

Reference yield:

fluorobenzene (462-06-6) → 4-chloro-1-(4-fluorophenyl)-1,1-(ethylenedioxy)butane (3308-94-9)

Guidance literature:

Multi-step reaction with 2 steps

1: aluminum (III) chloride / 2.08 h / 0 - 20 °C

2: toluene-4-sulfonic acid / benzene / 10 h / Reflux; Dean-Stark

With aluminum (III) chloride; toluene-4-sulfonic acid; In benzene; 1: |Friedel-Crafts Acylation;

DOI:10.1134/S1068162015010069

upstream raw materials:

ethylene glycol

4-(4-fluorophenyl)-4-oxo-n-butyl chloride

fluorobenzene

Downstream raw materials:

1-(3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-propyl)piperazine

4-amino-1-<3-(4-fluorobenzoyl)propyl>pyridinium chloride ethylene acetal

1-(4-fluoro-phenyl)-4-(4-pyrimidin-2-yl-piperazin-1-yl)-butan-1-one

4-Aminobutyrophenon

Refernces

• 1、 Banister, Samuel D.,Moussa, Iman A.,Jorgensen, William T.,Chua, Sook Wern,Kassiou, Michael. "Molecular hybridization of 4-azahexacyclo[5.4.1.02,6.0 3,10.05,9.08,11]dodecane-3-ol with sigma (σ) receptor ligands modulates off-target activity and subtype selectivity". supporting information; experimental part. p. 3622 - 3626. Retrieved 2011/08/06.
• 2、 Orjales,Bordell,Rubio. "Synthesis and structure-activity relationship of new piperidinyl and piperazinyl derivatives as antiallergics". . p. 707 - 718. Retrieved 2007/10/02.