Methyl 5-cyano-2-methylbenzoate

Base Information

• Chemical Name: Methyl 5-cyano-2-methylbenzoate
• CAS No.: 103261-68-3
• Molecular Formula: C10H9NO2
• Molecular Weight: 175.187
• DSSTox Substance ID: DTXSID40433712
• Wikidata: Q82247922
• Mol file: 103261-68-3.mol

Synonyms:Methyl 5-cyano-2-methylbenzoate;103261-68-3;5-Cyano-2-methyl-benzoic acid methyl ester;Benzoic acid, 5-cyano-2-methyl-, methyl ester;MFCD18399111;Methyl 4-cyano-o-toluate;Methyl5-cyano-2-methylbenzoate;SCHEMBL1321345;methyl-5-cyano-2-methylbenzoate;DTXSID40433712;NLJITVMSLMNYSZ-UHFFFAOYSA-N;SB30287;AS-60633;SY244242;2-Methyl-5-cyanobenzoic Acid Methyl Ester;5-cyano-2-methylbenzoic acid methyl ester;CS-0187517;F13829

Chemical Property of Methyl 5-cyano-2-methylbenzoate

Chemical Property:

• Boiling Point: 288.4±28.0 °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:

98%min ^*data from raw suppliers

5-Cyano-2-methyl-benzoicacidmethylester 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 5-cyano-2-methylbenzoate

There total 15 articles about Methyl 5-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: 64.0%

→ 5-cyano-2-methylbenzoic acid methyl ester (103261-68-3)

Guidance literature:

Reference yield: 62.0%

methanol (67-56-1) + carbon monoxide (201230-82-2) + 3-iodo-4-methylbenzonitrile (42872-79-7) → 5-cyano-2-methylbenzoic acid methyl ester (103261-68-3)

Guidance literature:

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; triethylamine; at 120 ℃; for 20h; under 23271.7 Torr;

DOI:10.1021/jm030434f

Reference yield: 42.0%

methyl 5-amino-2-methylbenzoate (18595-12-5) + copper(I) cyanide (544-92-3) + potassium cyanide (151-50-8) → 5-cyano-2-methylbenzoic acid methyl ester (103261-68-3)

Guidance literature:

methyl 5-amino-2-methylbenzoate; With hydrogenchloride; sodium nitrite; In methanol; water; at 0 ℃; for 0.5h;

copper(I) cyanide; potassium cyanide; In water; ethyl acetate; for 0.5h;

upstream raw materials:

methanol

3-cyano-6-methylbenzoic acid

diazomethane

2,4-dicyanotoluene

Downstream raw materials:

methyl 5-cyano-2-(2-{3-[(5-chloro-2,3-dihydro-1H-indol-1-yl)sulfonyl]phenyl}ethenyl)benzoate

methyl 2-{[bromo(triphenyl)phosphoranyl]methyl}-5-cyanobenzoate

methyl 5-(((tert-butoxycarbonyl)amino)methyl)-2-methylbenzoate

3-oxoisoindoline-5-carbonitrile