5-Cyano-2-methylphenyl acetate

Base Information

• Chemical Name: 5-Cyano-2-methylphenyl acetate
• CAS No.: 84102-87-4
• Molecular Formula: C10H9 N O2
• Molecular Weight: 175.187
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID60510519
• Wikidata: Q82368842
• Mol file: 84102-87-4.mol

Synonyms:5-Cyano-2-methylphenyl acetate;84102-87-4;(5-cyano-2-methylphenyl) acetate;DTXSID60510519;Benzonitrile,3-(acetyloxy)-4-methyl-;FT-0750682

Chemical Property of 5-Cyano-2-methylphenyl acetate

Chemical Property:

• Boiling Point: 287.8±28.0 °C(Predicted)
• PSA: 50.09000
• Density: 1.15±0.1 g/cm3(Predicted)
• LogP: 1.79198
• XLogP3: 1.8
• 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:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-Cyano-2-methylphenyl acetate

There total 1 articles about 5-Cyano-2-methylphenyl acetate 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: 100.0%

3-hydroxy-4-methylbenzonitrile (3816-66-8) + acetic anhydride (108-24-7) → 5-cyano-2-methylphenyl acetate (84102-87-4)

Guidance literature:

In pyridine; for 3h; Heating;

Reference yield: 98.0%

5-cyano-2-methylphenyl acetate (84102-87-4) → 3-Acetoxy-4-(dibrommethyl)benzonitril (84102-88-5)

Guidance literature:

With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; for 8h; Heating;

Reference yield: 83.0%

5-cyano-2-methylphenyl acetate (84102-87-4) → 2-(bromomethyl)-5-cyanophenyl acetate

Guidance literature:

With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In chloroform; for 12h; Reflux;

DOI:10.1021/acs.jmedchem.1c01326

upstream raw materials:

3-hydroxy-4-methylbenzonitrile

acetic anhydride

Downstream raw materials:

3-Acetoxy-4-(dibrommethyl)benzonitril

4-formyl-3-hydroxybenzonitrile

6-Cyan-N-(4-cyanphenyl)-1-benzofuran-2-carboxamid

6-Amidino-N-(4-amidinophenyl)-1-benzofuran-2-carboxamid-dihydrochlorid