Methyl 4-cyano-2-methylbenzoate

Base Information

• Chemical Name: Methyl 4-cyano-2-methylbenzoate
• CAS No.: 103261-67-2
• Molecular Formula: C10H9NO2
• Molecular Weight: 175.187
• Hs Code.: 2926909090
• European Community (EC) Number: 846-105-2
• DSSTox Substance ID: DTXSID90596104
• Wikidata: Q82491242
• Mol file: 103261-67-2.mol

Synonyms:METHYL 4-CYANO-2-METHYLBENZOATE;103261-67-2;MFCD18399110;Methyl4-cyano-2-methylbenzoate;SCHEMBL289565;AMY328;DTXSID90596104;PDQNYPAJSAVURS-UHFFFAOYSA-N;BCP19696;CS-B1028;CL8568;AKOS016010194;DS-5760;DA-19165;SY111738;4-cyano-2-methylBenzoic acid methyl ester;4-Cyano-2-methyl-benzoic acid methyl ester;EN300-117813;A896566

Chemical Property of Methyl 4-cyano-2-methylbenzoate

Chemical Property:

• Boiling Point: 302.7±30.0 °C(Predicted)
• PSA: 50.09000
• Density: 1.15±0.1 g/cm3(Predicted)
• LogP: 1.65328
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.5
• 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

Methyl4-Cyano-2-methylbenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)C#N)C(=O)OC
• Uses: Methyl 4-cyano-2-methylbenzoate?is a carboxylate derivative and can be used as an intermediate in organic synthesis.

Technology Process of Methyl 4-cyano-2-methylbenzoate

There total 10 articles about Methyl 4-cyano-2-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: 89.0%

4-bromo-2-methyl-benzoic acid methyl ester (99548-55-7) + dicyanozinc (557-21-1) → 4-cyano-2-methylbenzoic acid methyl ester (103261-67-2)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; In N,N-dimethyl-formamide; at 100 ℃; for 2h;

Reference yield: 89.0%

zinc(II) cyanide (557-21-1) + 4-bromo-2-methyl-benzoic acid methyl ester (99548-55-7) → 4-cyano-2-methylbenzoic acid methyl ester (103261-67-2)

Guidance literature:

tetrakis(triphenylphosphine) palladium⁽⁰⁾; In N,N-dimethyl-formamide; at 100 ℃; for 16h; Inert atmosphere;

Reference yield: 89.0%

zinc(II) cyanide (557-21-1) + 4-bromo-2-methylbenzoic acid (68837-59-2) → 4-cyano-2-methylbenzoic acid methyl ester (103261-67-2)

Guidance literature:

tetrakis(triphenylphosphine) palladium⁽⁰⁾; In N,N-dimethyl-formamide; at 100 ℃; for 16h; Inert atmosphere;

upstream raw materials:

methanol

4-Cyano-2-methylbenzoic acid

4-bromo-2-methyl-benzoic acid methyl ester

copper(I) cyanide

Downstream raw materials:

4-Cyano-2-methylbenzoic acid

4-(1-(3,5-difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1H-pyrrol-2-yl)-3-methylbenzamide

5-(2-(4-carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)-1H-pyrrol-1-yl)-2-hydroxybenzoic acid

4-(1-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1H-pyrrol-2-yl)-3-methylbenzamide