3-(Difluoromethoxy)benzonitrile

Base Information

• Chemical Name: 3-(Difluoromethoxy)benzonitrile
• CAS No.: 97582-88-2
• Molecular Formula: C8H5F2NO
• Molecular Weight: 169.13
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID00371747
• Wikidata: Q72463233
• Mol file: 97582-88-2.mol

Synonyms:3-(Difluoromethoxy)benzonitrile;97582-88-2;MFCD00236225;SCHEMBL533610;DTXSID00371747;CK2146;3-(Difluoromethoxy)benzonitrile, 98%;AKOS009158268;PS-8720;SY062609;3-[bis(fluoranyl)methoxy]benzenecarbonitrile;CS-0096818;FT-0642343;A845725

Chemical Property of 3-(Difluoromethoxy)benzonitrile

Chemical Property:

• Appearance/Colour: solid
• Vapor Pressure: 0.142mmHg at 25°C
• Refractive Index: n20/D 1.4870(lit.)
• Boiling Point: 216.2 °Cat760mmHg
• Flash Point: 84.5 °C
• PSA: 33.02000
• Density: 1.26 g/cm³
• LogP: 2.15968
• Storage Temp.: 2-8°C
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 169.03392011
• Heavy Atom Count: 12
• Complexity: 187

Purity/Quality:

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

3-(Difluoromethoxy)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)OC(F)F)C#N

Technology Process of 3-(Difluoromethoxy)benzonitrile

There total 8 articles about 3-(Difluoromethoxy)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: 93.0%

3-Difluoromethoxy-benzaldehyde oxime (97603-92-4) → 3-(Difluoromethoxy)benzonitrile (97582-88-2)

Guidance literature:

With 1,1'-carbonyldiimidazole; In tetrahydrofuran; Ambient temperature;

DOI:10.1021/jm00166a023

Reference yield: 63.0%

m-cyanophenol (873-62-1) + [Cu(1,10-phenanthroline)2][O2CCF2Cl] → 3-(Difluoromethoxy)benzonitrile (97582-88-2)

Guidance literature:

With sodium hydroxide; phenol; In N,N-dimethyl-formamide; at 75 ℃; for 4h; Sealed tube; Inert atmosphere;

DOI:10.1002/chem.201504306

Reference yield: 47.0%

m-cyanophenol (873-62-1) → 3-(Difluoromethoxy)benzonitrile (97582-88-2)

Guidance literature:

upstream raw materials:

3-Difluoromethoxy-benzaldehyde oxime

3-Hydroxybenzyl alcohol

3-(difluoromethoxy)-benzaldehyde

(3-(difluoromethoxy)phenyl)methanol

Downstream raw materials:

3-Difluoromethoxy-benzamidine; hydrochloride

{5-[5-(3-difluoromethoxy-phenyl)-2H-[1,2,4]triazol-3-yl]-2-methyl-phenyl}-(4-pyridin-3-yl-pyrimidin-2-yl)-amine

3-difluoromethoxyisobutyrophenone

Refernces

• 1、 -. "Method for synthesis of aryl difluoromethyl ethers". . . Retrieved 2008/06/13.
• 2、 -. "5-substituted[1,2,4]triazolo[1,5-c]pyrimidin-2-amines". . . Retrieved 2008/06/13.