Methyl 3-cyano-4-methylbenzoate

Base Information

• Chemical Name: Methyl 3-cyano-4-methylbenzoate
• CAS No.: 35066-32-1
• Molecular Formula: C10H9NO2
• Molecular Weight: 175.187
• Hs Code.: 2926909090
• European Community (EC) Number: 818-359-4
• DSSTox Substance ID: DTXSID80473713
• Wikidata: Q82303302
• Mol file: 35066-32-1.mol

Synonyms:Methyl 3-cyano-4-methylbenzoate;35066-32-1;Benzoic acid, 3-cyano-4-methyl-, methyl ester;Methyl3-cyano-4-Methylbenzoate;SCHEMBL2478176;3-cyano-4-methylmethyl benzoate;DTXSID80473713;QMGIAFDCHWFQKS-UHFFFAOYSA-N;MFCD12405069;AKOS022171948;DS-5554;CS-0188817;FT-0721484;Methyl3-cyano-4-Methylbenzoate35066-32-1;EN300-189535;O11910;A1-22579

Chemical Property of Methyl 3-cyano-4-methylbenzoate

Chemical Property:

• Vapor Pressure: 0.00224mmHg at 25°C
• Boiling Point: 289.2oC at 760 mmHg
• Flash Point: 132.4oC
• PSA: 50.09000
• Density: 1.15g/cm3
• LogP: 1.65328
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 175.063328530
• Heavy Atom Count: 13
• Complexity: 241

Purity/Quality:

97% ^*data from raw suppliers

Methyl3-cyano-4-methylbenzoate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C(=O)OC)C#N

Technology Process of Methyl 3-cyano-4-methylbenzoate

There total 10 articles about Methyl 3-cyano-4-methylbenzoate 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: 95.0%

methyl 3-iodo-4-methylbenzoate (90347-66-3) + copper(l) cyanide → 5-cyano-4-methylbenzoic acid methyl ester (35066-32-1)

Guidance literature:

In 1-methyl-pyrrolidin-2-one; at 200 ℃; for 1h; Microwave irradiation;

Reference yield: 86.0%

zinc(II) cyanide (557-21-1) + methyl 3-bromo-4-methylbenzoate (104901-43-1) → 5-cyano-4-methylbenzoic acid methyl ester (35066-32-1)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; In N,N-dimethyl-formamide; at 100 ℃; Inert atmosphere;

Reference yield: 76.3%

copper(l) cyanide + methyl 3-bromo-4-methylbenzoate (104901-43-1) → 5-cyano-4-methylbenzoic acid methyl ester (35066-32-1)

Guidance literature:

In N,N-dimethyl-formamide; at 25 - 140 ℃; for 16h; Inert atmosphere;

upstream raw materials:

diazomethane

3-amino-p-toluic acid

potassium cyanide

2,4-dicyanotoluene

Downstream raw materials:

dimethyl 4-methylbenzene-1,3-dicarboxylate

4-bromomethyl-3-cyanobenzoic acid methyl ester