Methyl 4-cyano-3-hydroxybenzoate

Base Information

• Chemical Name: Methyl 4-cyano-3-hydroxybenzoate
• CAS No.: 6520-87-2
• Molecular Formula: C9H7NO3
• Molecular Weight: 177.159
• Hs Code.: 2926909090
• European Community (EC) Number: 891-504-7
• DSSTox Substance ID: DTXSID50586364
• Nikkaji Number: J1.053.954D
• Wikidata: Q82478477
• Mol file: 6520-87-2.mol

Synonyms:Methyl 4-cyano-3-hydroxybenzoate;6520-87-2;Benzoic acid, 4-cyano-3-hydroxy-, methyl ester;MFCD09836734;METHYL 4-CYANO-3-HYDROXYBENZOATE 95+%;SCHEMBL2427132;Methyl4-cyano-3-hydroxybenzoate;DTXSID50586364;VDEARWYDVSYTNZ-UHFFFAOYSA-N;AKOS005765996;GE-0714;MCULE-1416260692;3-Hydroxy-4-cyan-benzoesauremethylester;SY128254;4-Cyano-3-hydroxybenzoic acid methyl ester;DB-370896;CS-0136184;EN300-3196007;A929988;J-522339;Z1198233831

Chemical Property of Methyl 4-cyano-3-hydroxybenzoate

Chemical Property:

• Melting Point: 167-168 °C
• Boiling Point: 374.3±32.0 °C(Predicted)
• PKA: 6.35±0.10(Predicted)
• PSA: 70.32000
• Density: 1.32±0.1 g/cm3(Predicted)
• LogP: 1.05048
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.7
• 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:

99% ^*data from raw suppliers

Methyl 4-cyano-3-hydroxybenzoate >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Methyl 4-cyano-3-hydroxybenzoate

There total 12 articles about Methyl 4-cyano-3-hydroxybenzoate 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: 83.0%

zinc(II) cyanide (557-21-1) + methyl 3-hydroxy-4-iodobenzoate (157942-12-6) → methyl 4-cyano-3-hydroxybenzoate (6520-87-2)

Guidance literature:

tetrakis(triphenylphosphine) palladium⁽⁰⁾; In DMF (N,N-dimethyl-formamide); at 80 ℃; for 4h;

Reference yield: 83.0%

dicyanozinc (557-21-1) + methyl 3-hydroxy-4-iodobenzoate (157942-12-6) → methyl 4-cyano-3-hydroxybenzoate (6520-87-2)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; In N,N-dimethyl-formamide; at 100 ℃; for 1h;

DOI:10.1016/S0960-894X(01)00162-7

Reference yield: 33.5%

methyl 4-bromo-3-hydroxybenzoate (106291-80-9) + potassium hexacyanoferrate(III) → methyl 4-cyano-3-hydroxybenzoate (6520-87-2)

Guidance literature:

With sodium carbonate; palladium diacetate; In dimethyl amine; at 20 - 120 ℃; for 22h;

upstream raw materials:

methanol

3-formyl-1-methoxy-6-oxocyclohexa-2,4-dienyl acetate

potassium cyanide

4-cyanobenzoic acid methyl ester

Downstream raw materials:

2-hydroxyterephthalic acid

4-cyano-3-hydroxybenzoic acid

2-hydroxy-4-hydroxymethylbenzonitrile

4-Cyano-3-[2-(2,4-dichloro-phenyl)-ethoxy]-benzoic acid methyl ester

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