4-Cyano-2-methoxybenzoic acid

Base Information

• Chemical Name: 4-Cyano-2-methoxybenzoic acid
• CAS No.: 89469-52-3
• Molecular Formula: C9H7NO3
• Molecular Weight: 177.159
• Hs Code.: 2926909090
• European Community (EC) Number: 816-389-2
• DSSTox Substance ID: DTXSID30569433
• Wikidata: Q82456585
• Mol file: 89469-52-3.mol

Synonyms:4-Cyano-2-methoxybenzoic acid;89469-52-3;MFCD11520909;Benzoic acid, 4-cyano-2-methoxy-;4-Cyano-2-methoxybenzoicacid;2-Methoxy-4-cyanobenzoic acid;SCHEMBL1614434;2-methoxy-4-cyano benzoic acid;2-methoxy-4-cyano-benzoic acid;4-cyano-2-methoxy benzoic acid;DTXSID30569433;ZMYZUBQHLGJMDS-UHFFFAOYSA-N;CL9446;AKOS006324518;CS-W022170;DS-16537;SY111581;EN300-114499;Z1198330390

Chemical Property of 4-Cyano-2-methoxybenzoic acid

Chemical Property:

• Melting Point: 178-180 °C(Solv: water (7732-18-5))
• Boiling Point: 348.8±32.0 °C(Predicted)
• PKA: 3.43±0.10(Predicted)
• PSA: 70.32000
• Density: 1.32±0.1 g/cm3(Predicted)
• LogP: 1.26508
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 177.042593085
• Heavy Atom Count: 13
• Complexity: 243

Purity/Quality:

97% ^*data from raw suppliers

4-Cyano-2-methoxybenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=CC(=C1)C#N)C(=O)O

Technology Process of 4-Cyano-2-methoxybenzoic acid

There total 6 articles about 4-Cyano-2-methoxybenzoic acid 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: 95.0%

→ 2-methoxy-4-cyano-benzoic acid (89469-52-3)

Guidance literature:

Reference yield: 69.0%

sodium cyanide (773837-37-9) + 4-amino-2-methoxybenzoic acid (2486-80-8) + copper(l) cyanide → 2-methoxy-4-cyano-benzoic acid (89469-52-3)

Guidance literature:

sodium cyanide; copper(l) cyanide; In water; at 5 ℃; Inert atmosphere;

4-amino-2-methoxybenzoic acid; With hydrogenchloride; sodium nitrite; In water; at 5 ℃; for 5h; Inert atmosphere;

DOI:10.1002/ejoc.201600747

Reference yield:

methyl 4-cyano-2-methoxybenzoate (406719-76-4) → 2-methoxy-4-cyano-benzoic acid (89469-52-3)

Guidance literature:

With lithium hydroxide; In 1,4-dioxane; water;

DOI:10.1021/jm8008162

upstream raw materials:

4-amino-2-methoxybenzoic acid

copper(I) cyanide

methyl 4-cyano-2-methoxybenzoate

sodium cyanide

Downstream raw materials:

methyl 4-carbamoyl-2-methoxybenzoate

methyl 4-cyano-2-methoxybenzoate

rac-4-(((2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-neopentylpyrrolidine-1-carboxamido)methyl)-2-methoxybenzoic acid

4-(((2R,3R,4R)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-neopentylpyrrolidine-1-carboxamido)methyl)-2-methoxybenzoic acid