3,3-Difluorocyclobutanecarbonitrile

Base Information

• Chemical Name: 3,3-Difluorocyclobutanecarbonitrile
• CAS No.: 86770-80-1
• Molecular Formula: C5H5 F2 N
• Molecular Weight: 117.098
• Hs Code.: 2926909090
• European Community (EC) Number: 860-043-3
• DSSTox Substance ID: DTXSID70517635
• Nikkaji Number: J2.164.980E
• Wikidata: Q82379763
• Mol file: 86770-80-1.mol

Synonyms:3,3-Difluorocyclobutanecarbonitrile;86770-80-1;3,3-difluorocyclobutane-1-carbonitrile;3,3-DIFLUORO-CYCLOBUTANECARBONITRILE;MFCD10001482;SCHEMBL2563646;DTXSID70517635;AMY33656;3, 3-difluoro-cyclobutanecarbonitrile;AKOS006305691;CS-W006894;PB34511;AS-62171;SY042217;FT-0686097;EN300-104636;A863043;J-511071

Chemical Property of 3,3-Difluorocyclobutanecarbonitrile

Chemical Property:

• Boiling Point: 160.5±40.0 °C(Predicted)
• PSA: 23.79000
• Density: 1.19±0.1 g/cm3(Predicted)
• LogP: 1.55528
• Storage Temp.: 2-8°C
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 117.03900549
• Heavy Atom Count: 8
• Complexity: 136

Purity/Quality:

97% ^*data from raw suppliers

3,3-Difluorocyclobutanecarbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(CC1(F)F)C#N

Technology Process of 3,3-Difluorocyclobutanecarbonitrile

There total 4 articles about 3,3-Difluorocyclobutanecarbonitrile 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: 99.0%

3-oxo-cyclobutanecarbonitrile (20249-16-5) → 3,3-difluorocyclobutane-1-carbonitrile (86770-80-1)

Guidance literature:

With N-ethyl-N-(trifluoromethylsulfanyl)ethanamine; In dichloromethane; at 0 - 20 ℃;

DOI:10.1016/j.bmcl.2013.04.049

Reference yield:

3-methylenecyclobutanecarbonitrile (15760-35-7) → 3,3-difluorocyclobutane-1-carbonitrile (86770-80-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 76 percent / sodium metaperiodate; ruthenium(III) trichloride monohydrate / CH₂Cl₂; acetonitrile; H₂O / 18 h / 20 °C

2: diethylaminosulfur trifluoride / CH₂Cl₂ / 18 h / 20 °C

With ruthenium trichloride; sodium periodate; diethylamino-sulfur trifluoride; In dichloromethane; water; acetonitrile;

DOI:10.1081/SCC-200050350

Reference yield:

3-oxobicyclobutanecarbonitrile → 3,3-difluorocyclobutane-1-carbonitrile (86770-80-1)

Guidance literature:

With sulfur tetrafluoride; In dichloromethane; for 24h;

DOI:10.1016/S0040-4039(00)81731-1

upstream raw materials:

3-oxo-cyclobutanecarbonitrile

3-methylenecyclobutanecarbonitrile

Downstream raw materials:

3,3-difluorocyclobutanecarboxylic acid

3,3-difluorocyclobutane-1-carbaldehyde

2-((3,3-difluorocyclobutyl)methyl)-3-oxo-N-(4-(trifluoromethoxy)benzyl)isoindoline-1-carboxamide

1-(3,3-difluorocyclobutyl)-methylamine hydrochloride