methyl 2-(6-cyano-2H-1,3-benzodioxol-5-yl)acetate

Base Information

• Chemical Name: methyl 2-(6-cyano-2H-1,3-benzodioxol-5-yl)acetate
• CAS No.: 184042-03-3
• Molecular Formula: C11H9NO4
• Molecular Weight: 219.19
• European Community (EC) Number: 690-957-6
• DSSTox Substance ID: DTXSID60443752
• Mol file: 184042-03-3.mol

Synonyms:184042-03-3;methyl 2-(6-cyano-2H-1,3-benzodioxol-5-yl)acetate;Methyl 2-(6-cyanobenzo[d][1,3]dioxol-5-yl)acetate;methyl 2-(6-cyano-1,3-benzodioxol-5-yl)acetate;DTXSID60443752;MFCD19686129;AKOS015888734;GF-0719;FT-0684438;J-521856;Methyl (6-cyano-2H-1,3-benzodioxol-5-yl)acetate;Methyl2-(6-cyanobenzo[d][1,3]dioxol-5-yl)acetate

Chemical Property of methyl 2-(6-cyano-2H-1,3-benzodioxol-5-yl)acetate

Chemical Property:

• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 219.05315777
• Heavy Atom Count: 16
• Complexity: 321

Purity/Quality:

98%min ^*data from raw suppliers

Methyl 2-(6-cyano-2H-1,3-benzodioxol-5-yl)acetate >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CC1=CC2=C(C=C1C#N)OCO2

Technology Process of methyl 2-(6-cyano-2H-1,3-benzodioxol-5-yl)acetate

There total 3 articles about methyl 2-(6-cyano-2H-1,3-benzodioxol-5-yl)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: 56.0%

methyl (6-bromobenzo<1,3>dioxol-5-yl)acetate (51665-84-0) + copper(I) cyanide (544-92-3) → methyl (3,4-methylenedioxy)-6-cyanophenylacetate (184042-03-3)

Guidance literature:

In N,N-dimethyl-formamide; Heating;

DOI:10.1021/jm9700068

Reference yield:

1,3-benzodioxole-5-acetic acid (2861-28-1) → methyl (3,4-methylenedioxy)-6-cyanophenylacetate (184042-03-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 100 percent / AcCl / various solvent(s)

2: 84 percent / Br₂, AcOH / 0.5 h / Ambient temperature

3: 56 percent / dimethylformamide / Heating

With bromine; acetic acid; acetyl chloride; In N,N-dimethyl-formamide;

DOI:10.1021/jm9700068

Reference yield:

benzo[1,3]dioxol-5-yl-acetic acid methyl ester (326-59-0) → methyl (3,4-methylenedioxy)-6-cyanophenylacetate (184042-03-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 84 percent / Br₂, AcOH / 0.5 h / Ambient temperature

2: 56 percent / dimethylformamide / Heating

With bromine; acetic acid; In N,N-dimethyl-formamide;

DOI:10.1021/jm9700068

upstream raw materials:

methyl (6-bromobenzo<1,3>dioxol-5-yl)acetate

copper(I) cyanide

1,3-benzodioxole-5-acetic acid

benzo[1,3]dioxol-5-yl-acetic acid methyl ester

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