2-Fluoro-4-methylbenzonitrile

Base Information

• Chemical Name: 2-Fluoro-4-methylbenzonitrile
• CAS No.: 85070-67-3
• Molecular Formula: C8H6FN
• Molecular Weight: 135.141
• Hs Code.: 29269090
• European Community (EC) Number: 678-781-8
• DSSTox Substance ID: DTXSID40380934
• Nikkaji Number: J433.312H
• Wikidata: Q72474497
• Mol file: 85070-67-3.mol

Synonyms:2-Fluoro-4-methylbenzonitrile;85070-67-3;4-Cyano-3-fluorotoluene;2-fluoro-4-methyl-benzonitrile;BENZONITRILE, 2-FLUORO-4-METHYL-;MFCD03094311;2-Fluoro-p-tolunitrile;SCHEMBL30985;4-Methyl-2-fluorobenzonitrile;DTXSID40380934;WCGNLBCJPBKXCN-UHFFFAOYSA-N;BCP24584;AB2851;AKOS006229602;AC-4080;CS-W009184;PS-9122;SY016337;2-Fluoro-4-methylbenzonitrile, AldrichCPR;AM20050565;F0884;FT-0641991;EN300-61850;J-509419;Z972601888

Chemical Property of 2-Fluoro-4-methylbenzonitrile

Chemical Property:

• Vapor Pressure: 0.118mmHg at 25°C
• Melting Point: 52-53 °C
• Refractive Index: 1.507
• Boiling Point: 219.6 °C at 760 mmHg
• Flash Point: 93.3 °C
• PSA: 23.79000
• Density: 1.11 g/cm³
• LogP: 2.00578
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water, soluble in chloroform, acetone and other organic solvents.
• 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:

98% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): T
• Hazard Codes: T,Xi
• Statements: 37/38-41-36/37/38-20/21/22
• Safety Statements: 26-39-36/37-9

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)C#N)F
• Uses: 2-Fluoro-4-methylbenzonitrile is used in the synthesis of fluorobenzamidrazone thrombin inhibitors.

Technology Process of 2-Fluoro-4-methylbenzonitrile

There total 10 articles about 2-Fluoro-4-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: 100.0%

4-bromo-3-fluorotoluene (452-74-4) + copper(I) cyanide (544-92-3) → 2-fluoro-4-methylbenzonitrile (85070-67-3)

Guidance literature:

In N,N-dimethyl-formamide; for 24h; Heating;

DOI:10.1039/b402515f

Reference yield: 96.0%

4-bromo-3-fluorotoluene (452-74-4) + dicyanozinc (557-21-1) → 2-fluoro-4-methylbenzonitrile (85070-67-3)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; In N,N-dimethyl-formamide; at 80 ℃;

DOI:10.1016/S0960-894X(01)00240-2

Reference yield: 70.0%

4-bromo-3-fluorotoluene (452-74-4) + copper(l) cyanide → 2-fluoro-4-methylbenzonitrile (85070-67-3)

Guidance literature:

In N,N-dimethyl-formamide;

upstream raw materials:

4-bromo-3-fluorotoluene

copper(I) cyanide

2-fluoro-4-methylaniline

potassium cyanide

Downstream raw materials:

4-cyano-3-fluorobenzylbromide

(4-cyano-3-fluorophenyl)acetic acid

2-fluoro-3-iodo-4-methylbenzoic acid

2-fluoro-3-iodo-4-methylbenzaldehyde

Refernces

• 1、 -. "NEW 7-PHENYL-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-3(2H)-ONE DERIVATIVES". Page/Page column 39-40. . Retrieved 2011/06/16.
• 2、 -. "Methods of making 2,6-diaryl piperidine derivatives". . . Retrieved 2008/06/13.