Methyl 3-cyano-2-methylbenzoate

Base Information

• Chemical Name: Methyl 3-cyano-2-methylbenzoate
• CAS No.: 93340-09-1
• Molecular Formula: C10H9NO2
• Molecular Weight: 175.187
• European Community (EC) Number: 958-856-4
• DSSTox Substance ID: DTXSID30524446
• Wikidata: Q82391318
• Mol file: 93340-09-1.mol

Synonyms:METHYL 3-CYANO-2-METHYLBENZOATE;93340-09-1;methyl3-cyano-2-methylbenzoate;MFCD14584407;Benzoic acid, 3-cyano-2-methyl-, methyl ester;3-cyano-2-methylBenzoic acid methyl ester;SCHEMBL646271;DTXSID30524446;FHBWZNLFBLOUKX-UHFFFAOYSA-N;BS-46069;SY244571;CS-0134946;F53204;A934715;3-Cyan-2-methyl-benzoesaeure-methylester;methyl 3-cyano-o-toluate

Chemical Property of Methyl 3-cyano-2-methylbenzoate

Chemical Property:

• Boiling Point: 277.9±28.0 °C(Predicted)
• PSA: 50.09000
• Density: 1.15±0.1 g/cm3(Predicted)
• LogP: 1.65328
• 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:

98%Min ^*data from raw suppliers

3-Cyano-2-methyl-benzoicacidmethylester ＞97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC=C1C(=O)OC)C#N

Technology Process of Methyl 3-cyano-2-methylbenzoate

There total 15 articles about Methyl 3-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: 98.0%

diazomethane (186581-53-3,908094-01-9,334-88-3) + 2-methyl-3-cyano-benzoic acid (3843-99-0) → methyl 3-cyano-2-methylbenzoate (93340-09-1)

Guidance literature:

In diethyl ether; at 25 ℃;

DOI:10.1016/S0040-4039(01)81332-0

Reference yield: 70.0%

methyl 3-bromo-2-methylbenzoate (99548-54-6) → methyl 3-cyano-2-methylbenzoate (93340-09-1)

Guidance literature:

With sodium carbonate; potassium hexacyanoferrate(III); palladium diacetate; In N,N-dimethyl acetamide; at 120 ℃; for 10h;

Reference yield: 70.0%

potassium hexacyanoferrate(II) + methyl 3-bromo-2-methylbenzoate (99548-54-6) → methyl 3-cyano-2-methylbenzoate (93340-09-1)

Guidance literature:

With sodium carbonate; palladium diacetate; In N,N-dimethyl acetamide; at 120 ℃; for 10h;

upstream raw materials:

methanol

2-methyl-3-cyano-benzoic acid

diazomethane

3-(4,4-Dimethyl-4,5-dihydro-oxazol-2-yl)-2-methyl-benzonitrile

Downstream raw materials:

3-(aminocarbonyl)-2-methylbenzoic acid