4-Cyano-3-hydroxybenzoic acid

Base Information

• Chemical Name: 4-Cyano-3-hydroxybenzoic acid
• CAS No.: 220542-03-0
• Molecular Formula: C₈H₅NO₃
• Molecular Weight: 163.133
• Hs Code.: 2926907090
• European Community (EC) Number: 855-422-5
• Nikkaji Number: J435.371D
• Mol file: 220542-03-0.mol

Synonyms:4-CYANO-3-HYDROXYBENZOIC ACID;220542-03-0;3-Hydroxy-4-cyanobenzoic acid;SCHEMBL1267736;PAVYLTWYIJWKFM-UHFFFAOYSA-N;4-CYANO-3-HYDROXYBENZOICACID;AKOS027264106;MB27102;EN300-142421;Z1255367441

Chemical Property of 4-Cyano-3-hydroxybenzoic acid

Chemical Property:

• Melting Point: >300 °C
• Boiling Point: 419.8±40.0 °C(Predicted)
• PKA: 3.42±0.10(Predicted)
• Density: 1.50±0.1 g/cm3(Predicted)
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 163.026943022
• Heavy Atom Count: 12
• Complexity: 230

Purity/Quality:

4-cyano-3-hydroxybenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)O)C#N

Technology Process of 4-Cyano-3-hydroxybenzoic acid

There total 5 articles about 4-Cyano-3-hydroxybenzoic 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: 72.0%

4-formyl-3-hydroxybenzoic acid (619-12-5) → 4-cyano-3-hydroxybenzoic acid (220542-03-0)

Guidance literature:

With Nitroethane; sodium acetate; acetic acid; for 3.5h; Heating;

DOI:10.1021/jm980340j

Reference yield:

methyl 4-cyano-3-hydroxybenzoate (6520-87-2) → 4-cyano-3-hydroxybenzoic acid (220542-03-0)

Guidance literature:

With potassium hydroxide; In ethylene glycol;

DOI:10.1007/BF00905275

Reference yield:

4-(hydroxyimino-methoxycarbonyl-methyl)-3-nitro-benzoic acid → 4-cyano-3-hydroxybenzoic acid (220542-03-0)

Guidance literature:

With sodium hydroxide;

upstream raw materials:

1-methyl-4-nitrosobenzene

methyl 4-cyano-3-hydroxybenzoate

4-formyl-3-hydroxybenzoic acid

4-cyanobenzoic Acid

Downstream raw materials:

methyl 4-cyano-3-hydroxybenzoate

4-cyano-3-[2-(2,4-dichloro-phenyl)-ethoxy]-benzoic acid

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

methyl(D₃) 4-cyano-3-hydroxybenzoate