3-(1,1-Difluoroethyl)pyridine

Base Information

• Chemical Name: 3-(1,1-Difluoroethyl)pyridine
• CAS No.: 114468-03-0
• Molecular Formula: C7H7 F2 N
• Molecular Weight: 143.13
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID50348742
• Wikidata: Q82123704
• Mol file: 114468-03-0.mol

Synonyms:3-(1,1-difluoroethyl)pyridine;114468-03-0;MFCD12404951;Pyridine,3-(1,1-difluoroethyl)-(9CI);2,2-Difluoro-2-(3-pyridyl)ethane;SCHEMBL13557773;DTXSID50348742;3-(1,1-Difluoro-ethyl)-pyridine;pyridine, 3-(1,1-difluoroethyl)-;BBL101296;STL555092;AKOS005258047;CS-0441428;FT-0686160

Chemical Property of 3-(1,1-Difluoroethyl)pyridine

Chemical Property:

• Boiling Point: 168 °C
• PKA: 4.15±0.10(Predicted)
• PSA: 12.89000
• Density: 1.124±0.06 g/cm3(Predicted)
• LogP: 2.19330
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 143.05465555
• Heavy Atom Count: 10
• Complexity: 114

Purity/Quality:

98%min ^*data from raw suppliers

3-(1,1-Difluoroethyl)pyridine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CN=CC=C1)(F)F

Technology Process of 3-(1,1-Difluoroethyl)pyridine

There total 2 articles about 3-(1,1-Difluoroethyl)pyridine 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: 81.0%

methyl-3-pyridylketone (350-03-8) → 3-(1,1-difluoroethyl)pyridine (114468-03-0)

Guidance literature:

With diethylamino-sulfur trifluoride; In dichloromethane; at 50 ℃;

Reference yield: 22.0%

3-(difluoromethyl)pyridine (76541-44-1) + methyl iodide (74-88-4) → 3-(1,1-difluoroethyl)pyridine (114468-03-0)

Guidance literature:

3-(difluoromethyl)pyridine; With n-butyllithium; diisopropylamine; In tetrahydrofuran; hexane; at -100 ℃; for 0.0833333h; Inert atmosphere;

methyl iodide; In tetrahydrofuran; hexane; at -100 - 20 ℃; for 0.75h; Inert atmosphere;

DOI:10.1021/acs.orglett.0c03380

Reference yield: 88.0%

1-methyl-4-nitrobenzene (99-99-0) + 3-(1,1-difluoroethyl)pyridine (114468-03-0) → 4-methyl-N-[1-(pyridin-3-yl)ethylidene]aniline

Guidance literature:

With ytterbium(III) oxide; potassium fluoride; 1,1,1,2,2,2-hexamethyldisilane; sodium hydrogencarbonate; In neat (no solvent); at 20 ℃; for 1.5h; Milling;

DOI:10.1002/adsc.202100538

upstream raw materials:

methyl-3-pyridylketone

3-(difluoromethyl)pyridine

methyl iodide