2-Cyano-5-methyl-benzoic acid methyl ester

Base Information

• Chemical Name: 2-Cyano-5-methyl-benzoic acid methyl ester
• CAS No.: 127510-94-5
• Molecular Formula: C₁₀H₉NO₂
• Molecular Weight: 175.187
• DSSTox Substance ID: DTXSID201254191
• Mol file: 127510-94-5.mol

Synonyms:methyl 2-cyano-5-methylbenzoate;127510-94-5;2-cyano-5-methyl-benzoic acid methyl ester;MFCD18399108;methyl2-cyano-5-methylbenzoate;SCHEMBL5846153;DTXSID201254191;BS-46119;SY317581;2-cyano-5-methylbenzoic acid methyl ester;CS-0135019;Benzoic acid, 2-cyano-5-methyl-, methyl ester;EN300-6498295

Chemical Property of 2-Cyano-5-methyl-benzoic acid methyl ester

Chemical Property:

• Boiling Point: 316.4±30.0 °C(Predicted)
• Density: 1.15±0.1 g/cm3(Predicted)
• 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:

99% ^*data from raw suppliers

Methyl2-cyano-5-methylbenzoate 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 2-Cyano-5-methyl-benzoic acid methyl ester

There total 6 articles about 2-Cyano-5-methyl-benzoic acid methyl ester 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:

1,1'-bis(diphenylphosphino)ferrocene (12150-46-8) + methyl 2-iodo-5-methylbenzoate (103440-52-4) → 2-cyano-5-methyl-benzoic acid methyl ester (127510-94-5)

Guidance literature:

With zinc(II) cyanide; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; In DMF (N,N-dimethyl-formamide); at 120 ℃; for 2h;

Reference yield:

methyl 2-iodo-5-methylbenzoate (103440-52-4) + dicyanozinc (557-21-1) → 2-cyano-5-methyl-benzoic acid methyl ester (127510-94-5)

Guidance literature:

With 1,1'-bis-(diphenylphosphino)ferrocene; tris(dibenzylideneacetone)dipalladium ⁽⁰⁾; In N,N-dimethyl-formamide; at 120 ℃;

DOI:10.1016/j.bmcl.2007.05.090

Reference yield:

2-amino-5-methylbenzoic acid methyl ester (18595-16-9) + copper(l) cyanide → 2-cyano-5-methyl-benzoic acid methyl ester (127510-94-5)

Guidance literature:

With hydrogenchloride; sodium nitrite; In water; at 0 - 5 ℃;

DOI:10.1016/j.bmcl.2009.05.054

upstream raw materials:

2-amino-5-methylbenzoic acid methyl ester

potassium cyanide

methyl 2-iodo-5-methylbenzoate

dicyanozinc

Downstream raw materials:

4-methylphthalic acid

methyl 2-cyano-5-bromomethylbenzoate

methyl 2-cyano-5-(N,N-tert-butyloxycarbonylaminomethyl)benzoate

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