2-Fluoro-4-methoxybenzonitrile

Base Information

• Chemical Name: 2-Fluoro-4-methoxybenzonitrile
• CAS No.: 94610-82-9
• Molecular Formula: C8H6 F N O
• Molecular Weight: 151.14
• Hs Code.: 2926909090
• European Community (EC) Number: 619-054-7
• DSSTox Substance ID: DTXSID20348678
• Nikkaji Number: J725.567E
• Wikidata: Q72474024
• Mol file: 94610-82-9.mol

Synonyms:2-Fluoro-4-methoxybenzonitrile

Chemical Property of 2-Fluoro-4-methoxybenzonitrile

Chemical Property:

• Vapor Pressure: 0.0545mmHg at 25°C
• Melting Point: 62-65℃
• Boiling Point: 233.9°Cat760mmHg
• Flash Point: 95.3°C
• PSA: 33.02000
• Density: 1.18g/cm³
• LogP: 1.70598
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 151.043341977
• Heavy Atom Count: 11
• Complexity: 174

Purity/Quality:

97% ^*data from raw suppliers

2-Fluoro-4-methoxybenzonitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 23-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=C(C=C1)C#N)F
• Uses: 2-Fluoro-4-methoxybenzonitrile is an important raw material and intermediate used in organic synthesis, pharmaceuticals agrochemicals and dyestuff fields.

Technology Process of 2-Fluoro-4-methoxybenzonitrile

There total 12 articles about 2-Fluoro-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: 89.0%

(2-fluoro-4-methoxyphenyl)boronic acid (162101-31-7) + 5-bromo-3-thiocyanatoindole → 2-fluoro-4-methoxyphenyl nitrile (94610-82-9)

Guidance literature:

With N,N,N-trimethyl-2-(sulfooxy)ethanaminium palladium(II) chloride; sodium carbonate; In tetrahydrofuran; 5,5-dimethyl-1,3-cyclohexadiene; water; for 2h;

DOI:10.1080/17415993.2018.1469632

Reference yield: 87.0%

4-chlorophenyl thiocyanate (3226-37-7) + (2-fluoro-4-methoxyphenyl)boronic acid (162101-31-7) → 2-fluoro-4-methoxyphenyl nitrile (94610-82-9)

Guidance literature:

With N,N,N-trimethyl-2-(sulfooxy)ethanaminium palladium(II) chloride; sodium carbonate; In tetrahydrofuran; 5,5-dimethyl-1,3-cyclohexadiene; water; for 2h;

DOI:10.1080/17415993.2018.1469632

Reference yield: 86.0%

zinc(II) cyanide (557-21-1) + 1-bromo-2-fluoro-4-methoxybenzene (458-50-4) → 2-fluoro-4-methoxyphenyl nitrile (94610-82-9)

Guidance literature:

With 1,1'-bis-(diphenylphosphino)ferrocene; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; zinc; In N,N-dimethyl-formamide; at 120 ℃; for 16h; Inert atmosphere;

DOI:10.1021/jacs.1c05281

upstream raw materials:

3-fluoro-4-methoxyphenyl bromide

copper(I) cyanide

1-fluoro-3-methoxybenzene

potassium cyanide

Downstream raw materials:

2-fluoro-4-hydroxybenzonitrile

6-methoxy-3-amino-1,2-benzisoxazole

4-methoxy-2-(4-phenylcyclohexanoneoxime)-benzonitrile

2-hydroxy-4 methoxybenzonitrile