Methyl 3-cyano-4-methoxybenzoate

Base Information

• Chemical Name: Methyl 3-cyano-4-methoxybenzoate
• CAS No.: 25978-74-9
• Molecular Formula: C10H9NO3
• Molecular Weight: 191.186
• Hs Code.: 2926909090
• European Community (EC) Number: 678-999-3
• DSSTox Substance ID: DTXSID10384207
• Wikidata: Q72489602
• Mol file: 25978-74-9.mol

Synonyms:methyl 3-cyano-4-methoxybenzoate;25978-74-9;Benzoic acid, 3-cyano-4-methoxy-, methyl ester;METHYL3-CYANO-4-METHOXYBENZOATE;SCHEMBL105391;DTXSID10384207;methyl 3-cyano-4-methoxy-benzoate;CCG-54469;CL8552;MFCD00052930;methyl 3-cyano-4-(methyloxy)benzoate;AKOS006228967;AM84185;CS-W015850;AS-46048;3-cyano-4-methoxybenzoic acid methyl ester;3-Cyano-4-methoxy-benzoic acid methyl ester;Benzoicacid,3-cyano-4-methoxy-,methyl ester;FT-0628553;EN300-2697433;A877415;A929866;SR-01000643562-1

Chemical Property of Methyl 3-cyano-4-methoxybenzoate

Chemical Property:

• Appearance/Colour: light brown solid
• Vapor Pressure: 9.03E-05mmHg at 25°C
• Melting Point: 124 °C
• Refractive Index: 1.527
• Boiling Point: 339.7 °C at 760 mmHg
• Flash Point: 148.2 °C
• PSA: 59.32000
• Density: 1.2 g/cm³
• LogP: 1.35348
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 191.058243149
• Heavy Atom Count: 14
• Complexity: 255

Purity/Quality:

97% ^*data from raw suppliers

Methyl3-Cyano-4-methoxybenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/22:Harmful by inhalation and if swallowed.
• Hazard Codes: Xn:Harmful
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C(=O)OC)C#N
• Uses: Methyl 3-Cyano-4-methoxybenzoate is a useful research chemical.

Technology Process of Methyl 3-cyano-4-methoxybenzoate

There total 11 articles about Methyl 3-cyano-4-methoxybenzoate 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: 79.0%

methyl 3-bromo-4-methoxybenzoate (35450-37-4) → 3-Cyano-4-methoxy-benzoic acid methyl ester (25978-74-9)

Guidance literature:

With copper(l) cyanide; In N,N-dimethyl-formamide; at 140 ℃; for 6h;

Reference yield: 79.0%

methyl 3-bromo-4-methoxybenzoate (35450-37-4) + copper(l) cyanide → 3-Cyano-4-methoxy-benzoic acid methyl ester (25978-74-9)

Guidance literature:

In N,N-dimethyl-formamide; at 140 ℃; for 6h;

Reference yield: 68.4%

→ 3-Cyano-4-methoxy-benzoic acid methyl ester (25978-74-9)

Guidance literature:

With hydroxylamine hydrochloride; acetyl chloride; In N,N-dimethyl-formamide; acetonitrile; at 20 - 80 ℃; for 2.5h;

upstream raw materials:

methyl 3-cyano-4-hydroxybenzoate

methyl iodide

dimethyl sulfate

methyl 4-hydroxylbenzoate

Downstream raw materials:

3-cyano-4-hydroxybenzoic acid

5-hydroxymethyl-2-methoxy-benzonitrile

C₁₇H₁₃FN₂O₄

5-[(2-chloro-4-pyrimidinyl)acetyl]-2-(methyloxy)benzonitrile