5-Methyl-1,3-benzenediacetonitrile

Base Information

• Chemical Name: 5-Methyl-1,3-benzenediacetonitrile
• CAS No.: 120511-74-2
• Molecular Formula: C11H10N2
• Molecular Weight: 170.214
• Hs Code.: 2926909090
• Mol file: 120511-74-2.mol

Synonyms:(3-Cyanomethyl-5-methylphenyl)acetonitrile;5-Methylbenzene-1,3-diacetonitrile;

Chemical Property of 5-Methyl-1,3-benzenediacetonitrile

Chemical Property:

• Appearance/Colour: white solid
• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 71-72°C
• Refractive Index: 1.545
• Boiling Point: 342 °C at 760 mmHg
• Flash Point: 164.485°C
• PSA: 47.58000
• Density: 1.076 g/cm³
• LogP: 2.12716
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Dichloromethane (Slightly), Ethyl Acetate (Slightly), Met

Purity/Quality:

99% ^*data from raw suppliers

5-Methyl-1,3-benzenediacetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Uses: Anastrozole 5-Methyl-1,3-benzenediacetonitrile is an Anastrozole intermediate. Anastrozole 1,3-Dicyanomethyl Impurity. Anastrozole is an aromatase inhibitor and used as an antineoplastic.

Technology Process of 5-Methyl-1,3-benzenediacetonitrile

There total 6 articles about 5-Methyl-1,3-benzenediacetonitrile 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: 93.5%

3,5-bis(bromomethyl)toluene (19294-04-3) + sodium cyanide (143-33-9,25596-52-5) → (3-cyanomethyl-5-methyl-phenyl)-acetonitrile (120511-74-2)

Guidance literature:

With tetrabutylammomium bromide; In dichloromethane; water; for 8 - 9h; Heating / reflux;

Reference yield: 92.0%

3,5-bis(bromomethyl)toluene (19294-04-3) + potassium cyanide (151-50-8) → (3-cyanomethyl-5-methyl-phenyl)-acetonitrile (120511-74-2)

Guidance literature:

With tetrabutylammomium bromide; In dichloromethane; water; for 16h; Heating;

DOI:10.1039/b707768h

Reference yield: 61.0%

potassium cyanide + 3,5-bis(bromomethyl)toluene (19294-04-3) → (3-cyanomethyl-5-methyl-phenyl)-acetonitrile (120511-74-2)

Guidance literature:

With 18-crown-6 ether; In acetonitrile; for 18h; Reflux;

DOI:10.1021/jm701253t

upstream raw materials:

3,5-bis(bromomethyl)toluene

ethanol

potassium cyanide

sodium cyanide

Downstream raw materials:

3,5-bis(2-cyanoprop-2-yl)toluene

3,5-bis(2-aminoethyl)toluene

2-(3,5-dimethylphenyl)ethylamine

Refernces

• 1、 -. "Process for the Preparation of 2,2'-[5-(1H-1,2,4-Triazole-1-Ylmethyl) -1,3-Phenylene] Di (2-Methylpropionitrile)". Page/Page column 5. . Retrieved 2008/12/08.
• 2、 Jackson, Toby,Woo, L. W. Lawrence,Trusselle, Melanie N.,Chander, Surinder K.,Purohit, Atul,Reed, Michael J.,Potter, Barry V. L.. "Dual aromatase-sulfatase inhibitors based on the anastrozole template: Synthesis, in vitro SAR, molecular modelling and in vivo activity". . p. 2940 - 2952. Retrieved 2008/04/02.