3,5-Difluoro-4-methoxybenzonitrile

Base Information

• Chemical Name: 3,5-Difluoro-4-methoxybenzonitrile
• CAS No.: 104197-15-1
• Molecular Formula: C8H5F2NO
• Molecular Weight: 169.131
• Hs Code.: 2926909090
• European Community (EC) Number: 641-198-4
• DSSTox Substance ID: DTXSID50442012
• Nikkaji Number: J1.298.334D
• Wikidata: Q72463237
• Mol file: 104197-15-1.mol

Synonyms:3,5-Difluoro-4-methoxybenzonitrile;104197-15-1;MFCD04115912;Benzonitrile, 3,5-difluoro-4-methoxy-;2,6-DIFLUORO-4-CYANOANISOLE;3,5-difluoro-4-methoxy-benzonitrile;SCHEMBL524334;DTXSID50442012;FTPRNOSXVHXNSB-UHFFFAOYSA-N;CK2115;AKOS005257599;AS-18826;SY038661;CS-0102653;A800918

Chemical Property of 3,5-Difluoro-4-methoxybenzonitrile

Chemical Property:

• Vapor Pressure: 0.021mmHg at 25°C
• Melting Point: 85-87℃
• Refractive Index: 1.485
• Boiling Point: 250.592 °C at 760 mmHg
• Flash Point: 105.354 °C
• PSA: 33.02000
• Density: 1.279 g/cm³
• LogP: 1.84508
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 169.03392011
• Heavy Atom Count: 12
• Complexity: 189

Purity/Quality:

98%,99%, ^*data from raw suppliers

3,5-Difluoro-4-methoxybenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1F)C#N)F

Technology Process of 3,5-Difluoro-4-methoxybenzonitrile

There total 4 articles about 3,5-Difluoro-4-methoxybenzonitrile 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: 74.0%

4-methoxybenzonitrile (874-90-8) → 3-fluoro-4-methoxybenzonitrile (331-62-4) + 3,5-difluoro-4-methoxybenzonitrile (104197-15-1)

Guidance literature:

With fluorine; In acetonitrile; at 0 - 10 ℃;

DOI:10.1016/j.jfluchem.2006.09.010

Reference yield:

copper(I) cyanide (544-92-3) + 5-bromo-1,3-difluoro-2-methoxy-benzene (104197-14-0) → 3,5-difluoro-4-methoxybenzonitrile (104197-15-1)

Guidance literature:

In N,N-dimethyl-formamide; at 120 ℃; for 48h;

Reference yield:

methanol (67-56-1) + 3,4,5-trifluorobenzonitrile (134227-45-5) → 3,5-difluoro-4-methoxybenzonitrile (104197-15-1)

Guidance literature:

With sodium methylate; for 20h; Ambient temperature;

DOI:10.1021/jm9700225

upstream raw materials:

methanol

3,4,5-trifluorobenzonitrile

4-methoxybenzonitrile

copper(I) cyanide

Downstream raw materials:

3,5-difluoro-4-hydroxybenzonitrile

3,5-Difluoro-4-methoxybenzaldehyde

4-(3,5-difluoro-4-methoxybenzyl)-1-formyl-3-thiosemicarbazide

N-(3,5-difluoro-4-methoxybenzyl)-2-nitroaniline

Refernces

• 1、 Chambers, Richard D.,Fox, Mark A.,Sandford, Graham,Trmcic, Jelena,Goeta, Andres. "Elemental fluorine. Part 20. Direct fluorination of deactivated aromatic systems using microreactor techniques". . p. 29 - 33. Retrieved 2008/03/13.
• 2、 Chambers, Richard D.,Hutchinson, John,Sparrowhawk, Matthew E.,Sandford, Graham,Moilliet, John S.,Thomson, Julie. "Elemental fluorine Part 12. Fluorination of 1,4-disubstituted aromatic compounds". . p. 169 - 173. Retrieved 2007/10/03.