2-Chloro-3-chloromethyl-6-fluoroquinoline

Base Information

• Chemical Name: 2-Chloro-3-chloromethyl-6-fluoroquinoline
• CAS No.: 948291-04-1
• Molecular Formula: C₁₀H₆Cl₂FN
• Molecular Weight: 230.069
• Hs Code.: 2933499090
• European Community (EC) Number: 804-429-1
• DSSTox Substance ID: DTXSID10588980
• Wikidata: Q82482031
• Mol file: 948291-04-1.mol

Synonyms:2-Chloro-3-chloromethyl-6-fluoroquinoline;948291-04-1;2-chloro-3-(chloromethyl)-6-fluoroquinoline;DTXSID10588980;MFCD09787659;AB51925;2-Chloro-3-chloromethyl-6-fluoroquinoline, AldrichCPR

Chemical Property of 2-Chloro-3-chloromethyl-6-fluoroquinoline

Chemical Property:

• Vapor Pressure: 0.000229mmHg at 25°C
• Boiling Point: 335.7°C at 760 mmHg
• PKA: -1.22±0.50(Predicted)
• Flash Point: 156.8°C
• PSA: 12.89000
• Density: 1.432g/cm³
• LogP: 3.76610
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 228.9861327
• Heavy Atom Count: 14
• Complexity: 203

Purity/Quality:

98%min ^*data from raw suppliers

2-Chloro-3-chloromethyl-6-fluoroquinoline ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=NC(=C(C=C2C=C1F)CCl)Cl

Technology Process of 2-Chloro-3-chloromethyl-6-fluoroquinoline

There total 4 articles about 2-Chloro-3-chloromethyl-6-fluoroquinoline 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: 79.0%

(2-chloro-6-fluoroquinolin-3-yl)methanol (1017403-67-6) → 2-chloro-3-(chloromethyl)-6-fluoroquinoline (948291-04-1)

Guidance literature:

With thionyl chloride; In dichloromethane; at 50 ℃; for 6h;

DOI:10.1016/j.bmcl.2021.127855

Reference yield:

4-fluoroaniline (371-40-4) → 2-chloro-3-(chloromethyl)-6-fluoroquinoline (948291-04-1)

Guidance literature:

Multi-step reaction with 4 steps

1.1: 0.5 h / 20 °C / Reflux

2.1: trichlorophosphate / 1 h / 0 - 5 °C

2.2: 0 - 80 °C / Inert atmosphere

3.1: sodium tetrahydroborate / methanol / 0.5 h / 20 °C

4.1: thionyl chloride / dichloromethane / 6 h / 50 °C

With sodium tetrahydroborate; thionyl chloride; trichlorophosphate; In methanol; dichloromethane; 2.1: |Vilsmeier-Haack Formylation / 2.2: |Vilsmeier-Haack Formylation;

DOI:10.1016/j.bmcl.2021.127855

Reference yield:

2-chloro-6-fluoro-quinoline-3-carboxaldehyde (749920-54-5) → 2-chloro-3-(chloromethyl)-6-fluoroquinoline (948291-04-1)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium tetrahydroborate / methanol / 0.5 h / 20 °C

2: thionyl chloride / dichloromethane / 6 h / 50 °C

With sodium tetrahydroborate; thionyl chloride; In methanol; dichloromethane;

DOI:10.1016/j.bmcl.2021.127855

upstream raw materials:

4-fluoroaniline

2-chloro-6-fluoro-quinoline-3-carboxaldehyde

(2-chloro-6-fluoroquinolin-3-yl)methanol

4'-fluoroacetanilide

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