3-Fluoro-2-methylbenzonitrile

Base Information

• Chemical Name: 3-Fluoro-2-methylbenzonitrile
• CAS No.: 185147-06-2
• Molecular Formula: C8H6FN
• Molecular Weight: 135.141
• Hs Code.: 2926909090
• European Community (EC) Number: 674-759-7
• DSSTox Substance ID: DTXSID40381340
• Wikidata: Q72474503
• Mol file: 185147-06-2.mol

Synonyms:3-Fluoro-2-methylbenzonitrile;185147-06-2;2-cyano-6-fluorotoluene;Benzonitrile, 3-fluoro-2-methyl-;2-methyl-3-fluoro benzonitrile;6-CYANO-2-FLUOROTOLUENE;2-methyl-3-fluorobenzonitrile;SCHEMBL422904;DTXSID40381340;DMQFTNHJWVKVGE-UHFFFAOYSA-N;MFCD03788541;AKOS005063619;AC-4083;AM61360;CS-W019425;PS-9124;3-fluoro-2-methylbenzonitrile, AldrichCPR;FT-0602483;EN300-2524366

Chemical Property of 3-Fluoro-2-methylbenzonitrile

Chemical Property:

• Vapor Pressure: 0.284mmHg at 25°C
• Refractive Index: 1.507
• Boiling Point: 203 °C at 760 mmHg
• Flash Point: 82.3 °C
• PSA: 23.79000
• Density: 1.11 g/cm³
• LogP: 2.00578
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 135.048427358
• Heavy Atom Count: 10
• Complexity: 158

Purity/Quality:

99% ^*data from raw suppliers

3-Fluoro-2-methylbenzonitrile ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC=C1F)C#N

Technology Process of 3-Fluoro-2-methylbenzonitrile

There total 2 articles about 3-Fluoro-2-methylbenzonitrile 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: 83.0%

2,2-dimethylmalononitrile (7321-55-3) + 1-bromo-3-fluoro-2-methyl-benzene (1422-54-4) → 3-fluoro-2-methylbenzonitrile (185147-06-2)

Guidance literature:

1-bromo-3-fluoro-2-methyl-benzene; With TurboGrignard; In tetrahydrofuran; at 0 ℃; for 6h;

2,2-dimethylmalononitrile; In tetrahydrofuran; at 0 - 23 ℃; for 18h;

DOI:10.1021/jacs.5b06136

Reference yield:

2-chloro-6-fluorotoluene (443-83-4) → 3-fluoro-2-methylbenzonitrile (185147-06-2)

Guidance literature:

In cyclohexanone;

Reference yield: 74.0%

3-fluoro-2-methylbenzonitrile (185147-06-2) → 2-(bromomethyl)-3-fluorobenzonitrile (635723-84-1)

Guidance literature:

With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; Reflux;

upstream raw materials:

2-chloro-6-fluorotoluene

2,2-dimethylmalononitrile

1-bromo-3-fluoro-2-methyl-benzene

Downstream raw materials:

2-[2-(5-bromo-2-methoxy-phenyl)-ethyl]-3-fluoro-benzonitrile

6-amino-3-fluoro-2-methylbenzonitrile

C₁₈H₂₀ClFN₄O₂

C₁₄H₈ClFN₄

Refernces

• 1、 -. "Method for producing aromatic nitriles". . . Retrieved 2008/06/13.