4-[(4-Fluorophenyl)(hydroxy)methyl]benzonitrile

Base Information

• Chemical Name: 4-[(4-Fluorophenyl)(hydroxy)methyl]benzonitrile
• CAS No.: 220583-40-4
• Molecular Formula: C₁₄H₁₀FNO
• Molecular Weight: 227.238
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID30457987
• Nikkaji Number: J1.561.658J
• Mol file: 220583-40-4.mol

Synonyms:4-[(4-Fluorophenyl)(hydroxy)methyl]benzonitrile;220583-40-4;4-[(4-fluorophenyl)-hydroxymethyl]benzonitrile;SCHEMBL1349663;DTXSID30457987;VLJOTZAUMWJXDO-UHFFFAOYSA-N;VIA58340;4-Cyano-4'-fluorobenzhydryl alcohol;MFCD11096849;AKOS003583985;AKOS019066859

Chemical Property of 4-[(4-Fluorophenyl)(hydroxy)methyl]benzonitrile

Chemical Property:

• PSA: 44.02000
• LogP: 2.77908
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 227.074642105
• Heavy Atom Count: 17
• Complexity: 282

Purity/Quality:

97%, ^*data from raw suppliers

4-[(4-Fluorophenyl)(hydroxy)methyl]benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)F)O

Technology Process of 4-[(4-Fluorophenyl)(hydroxy)methyl]benzonitrile

There total 4 articles about 4-[(4-Fluorophenyl)(hydroxy)methyl]benzonitrile 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%

4-fluoroboronic acid (1765-93-1) + 4-cyanobenzaldehyde (105-07-7) → 4-((4-fluorophenyl)(hydroxy)methyl)benzonitrile (220583-40-4)

Guidance literature:

With 1,1'-bis-(diphenylphosphino)ferrocene; acetylacetonatodicarbonylrhodium(l); In 1,2-dimethoxyethane; water; at 80 ℃; for 16h;

DOI:10.1002/(SICI)1521-3773(19981217)37:23<3279::AID-ANIE3279>3.0.CO;2-M

Reference yield: 83.0%

4-iodobenzonitrile (3058-39-7) + 4-fluorobenzaldehyde (459-57-4) → 4-((4-fluorophenyl)(hydroxy)methyl)benzonitrile (220583-40-4)

Guidance literature:

4-iodobenzonitrile; With TurboGrignard; In tetrahydrofuran; at 0 ℃; for 1h;

4-fluorobenzaldehyde; In tetrahydrofuran; at 0 - 20 ℃; for 16h;

Reference yield: 77.0%

terephthalonitrile (623-26-7) + 4-fluorobenzaldehyde (459-57-4) → 4-((4-fluorophenyl)(hydroxy)methyl)benzonitrile (220583-40-4)

Guidance literature:

With pentanal; tetrabutylammonium acetate; In dimethyl sulfoxide; at 50 ℃; for 6h; Electrochemical reaction;

DOI:10.1002/anie.202015230

upstream raw materials:

4-fluoroboronic acid

4-cyanobenzaldehyde

terephthalonitrile

4-fluorobenzaldehyde

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