Methyl 2-(cyanomethoxy)benzoate

Base Information

• Chemical Name: Methyl 2-(cyanomethoxy)benzoate
• CAS No.: 1641-00-5
• Molecular Formula: C10H9 N O3
• Molecular Weight: 191.186
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID00365060
• Nikkaji Number: J377.267E
• Wikidata: Q82149431
• Mol file: 1641-00-5.mol

Synonyms:methyl 2-(cyanomethoxy)benzoate;1641-00-5;methyl 2-(cyanomethoxy)benzenecarboxylate;Bionet2_001315;Oprea1_172001;methyl2-(cyanomethoxy)benzoate;SCHEMBL6948700;DTXSID00365060;HMS1367L17;BAA64100;MFCD01924694;AKOS005070347;2-Cyanomethoxybenzoic acid methyl ester;CS-0447765;FT-0680347;4F-048;EN300-131446;AB-337/13036193;J-521868

Chemical Property of Methyl 2-(cyanomethoxy)benzoate

Chemical Property:

• Vapor Pressure: 0.000206mmHg at 25°C
• Melting Point: 53-55°C
• Boiling Point: 327.1°C at 760 mmHg
• Flash Point: 142.4°C
• PSA: 59.32000
• Density: 1.185g/cm³
• LogP: 1.37558
• Storage Temp.: 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 191.058243149
• Heavy Atom Count: 14
• Complexity: 243

Purity/Quality:

98%min ^*data from raw suppliers

Methyl2-(Cyanomethoxy)benzenecarboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22-36/37/38:
• Hazard Codes: R20/21/22-36/37/38:
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC=C1OCC#N

Technology Process of Methyl 2-(cyanomethoxy)benzoate

There total 3 articles about Methyl 2-(cyanomethoxy)benzoate 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: 72.5%

cyanomethyl bromide (590-17-0) + methyl salicylate (119-36-8,8024-54-2) → (2-carbomethoxyphenoxy)acetonitrile (1641-00-5)

Guidance literature:

With potassium carbonate; In acetone; at 20 ℃;

DOI:10.1021/co400142t

Reference yield:

chloroacetonitrile (107-14-2) + methyl salicylate (119-36-8,8024-54-2) → (2-carbomethoxyphenoxy)acetonitrile (1641-00-5)

Guidance literature:

With potassium carbonate; Yield given. Multistep reaction; 1.) DMSO, 1 h, room temperature, 2.) DMSO, 1 h;

DOI:10.1021/jo00006a059

Reference yield:

→ (2-carbomethoxyphenoxy)acetonitrile (1641-00-5)

Guidance literature:

Methylsalicylat, Chloracetonitril, Ethylmethylketon, K2CO3, KI;

DOI:10.1039/jr9650002361

upstream raw materials:

chloroacetonitrile

methyl salicylate

cyanomethyl bromide

Downstream raw materials:

methyl 2-(2-(5-ethyl-2,4-dihydroxyphenyl)-2-oxoethoxy)benzoate

methyl 2-(2-oxo-2-(2,4,6-trihydroxyphenyl)ethoxy)benzoate

methyl 2-(2-(2,4-dihydroxyphenyl)-2-oxoethoxy)benzoate

C₁₆H₁₅NO₆*ClH

Refernces

• 1、 Yu, Guanping,Kuo, David,Shoham, Menachem,Viswanathan, Rajesh. "Combinatorial synthesis and in vitro evaluation of a biaryl hydroxyketone library as antivirulence agents against mrsa". supporting information. p. 85 - 91. Retrieved 2014/03/21.