1-(2-Fluorophenyl)cyclohexanecarbonitrile

Base Information

• Chemical Name: 1-(2-Fluorophenyl)cyclohexanecarbonitrile
• CAS No.: 106795-72-6
• Molecular Formula: C13H14 F N
• Molecular Weight: 203.259
• Hs Code.: 2926909090
• European Community (EC) Number: 691-773-9
• DSSTox Substance ID: DTXSID60352931
• Wikidata: Q82130362
• Mol file: 106795-72-6.mol

Synonyms:106795-72-6;1-(2-FLUOROPHENYL)CYCLOHEXANECARBONITRILE;1-(2-fluorophenyl)cyclohexane-1-carbonitrile;Cyclohexanecarbonitrile,1-(2-fluorophenyl)-;1-(2-fluorophenyl)-1-cyclohexanecarbonitrile;SCHEMBL1018309;DTXSID60352931;AKOS009159419;FT-0642629;A801508

Chemical Property of 1-(2-Fluorophenyl)cyclohexanecarbonitrile

Chemical Property:

• Vapor Pressure: 0.000212mmHg at 25°C
• Refractive Index: 1.5195-1.522
• Boiling Point: 326.7°Cat760mmHg
• Flash Point: 141°C
• PSA: 23.79000
• Density: 1.09g/cm³
• LogP: 3.55118
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 203.111027613
• Heavy Atom Count: 15
• Complexity: 259

Purity/Quality:

98%min ^*data from raw suppliers

1-(2-FLUOROPHENYL)CYCLOHEXANECARBONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 36/37/38-20/21/22
• Safety Statements: 36/37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)(C#N)C2=CC=CC=C2F

Technology Process of 1-(2-Fluorophenyl)cyclohexanecarbonitrile

There total 2 articles about 1-(2-Fluorophenyl)cyclohexanecarbonitrile 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: 48.0%

1,5-dibromo-pentane (111-24-0) + 2-fluorophenyl acetonitrile (326-62-5) → 1-(2-fluorophenyl)cyclohexane-1-carbonitrile (106795-72-6)

Guidance literature:

With potassium hydroxide; In dimethyl sulfoxide; for 24h; Ambient temperature; 1.) room temperature, 24 h; 90 -100 deg C, 1.5 h;

Reference yield:

ortho-difluorobenzene (367-11-3) + isopropylmagnesium chloride (1068-55-9) + cyclohexane carbonitrile (766-05-2) → 1-cyclohexyl-2-methylpropan-1-one (1125-71-9) + 1-(2-fluorophenyl)cyclohexane-1-carbonitrile (106795-72-6)

Guidance literature:

ortho-difluorobenzene; isopropylmagnesium chloride; cyclohexane carbonitrile; In tetrahydrofuran; at 65 ℃; for 4h;

With hydrogenchloride; water; In tetrahydrofuran;

Reference yield: 74.0%

1-(2-fluorophenyl)cyclohexane-1-carbonitrile (106795-72-6) → 1-(o-fluorophenyl)cyclohexane-1-carboxamide (106795-69-1)

Guidance literature:

With sulfuric acid; acetic acid; at 50 ℃; for 45h;

upstream raw materials:

1,5-dibromo-pentane

2-fluorophenyl acetonitrile

ortho-difluorobenzene

isopropylmagnesium chloride

Downstream raw materials:

1-(o-fluorophenyl)cyclohexane-1-carboxamide

spiro[cyclohexane-1,3'-[3H]indol]-2'(1'H)-one

Refernces

• 1、 Fleming, Ian,Loreto, Maria Antonietta,Wallace, Ian H.M.,Michael, Joseph P.. "Two New Oxindole Syntheses". . p. 349 - 360. Retrieved 2007/10/02.