3,5-Dichloro-4-methoxybenzoic acid

Base Information

• Chemical Name: 3,5-Dichloro-4-methoxybenzoic acid
• CAS No.: 37908-97-7
• Molecular Formula: C8H6Cl2O3
• Molecular Weight: 221.04
• Hs Code.: 2918990090
• European Community (EC) Number: 657-342-4
• DSSTox Substance ID: DTXSID80191344
• Nikkaji Number: J17.491B
• Wikidata: Q83063860
• ChEMBL ID: CHEMBL1905333
• Mol file: 37908-97-7.mol

Synonyms:3,5-dichloro-4-methoxybenzoic acid;37908-97-7;Benzoic acid, 3,5-dichloro-4-methoxy-;3,5-Dichloro-4-methoxybenzenecarboxylic acid;MFCD00210404;3,5-Dichloro-4-methoxy-benzoic acid;3,5-dichloro-4-methoxybenzoicacid;AI3-33365;Oprea1_229449;MLS001048858;SCHEMBL1191343;CHEMBL1905333;3,5-dichloro-4-methoxy-benzoate;DTXSID80191344;JS-112C;XSYZTYQXKIXPRC-UHFFFAOYSA-N;HMS2269L24;AMY28159;BBL002679;CK2190;STK390211;AKOS000113910;NCGC00246241-01;SMR000387063;SY081503;BB 0244156;CS-0099375;FT-0639730;EN300-14303;A823932;J-511291;Z57441607

Chemical Property of 3,5-Dichloro-4-methoxybenzoic acid

Chemical Property:

• Vapor Pressure: 7.41E-05mmHg at 25°C
• Melting Point: 199-200oC
• Boiling Point: 328.9°Cat760mmHg
• PKA: 3.73±0.10(Predicted)
• Flash Point: 152.7°C
• PSA: 46.53000
• Density: 1.474g/cm³
• LogP: 2.70020
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 219.9693994
• Heavy Atom Count: 13
• Complexity: 186

Purity/Quality:

97% ^*data from raw suppliers

3,5-Dichloro-4-methoxybenzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1Cl)C(=O)O)Cl

Technology Process of 3,5-Dichloro-4-methoxybenzoic acid

There total 20 articles about 3,5-Dichloro-4-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: 91.0%

carbon dioxide (124-38-9,18923-20-1) + 5-bromo-1,3-dichloro-2-methoxybenzene (19240-91-6) → 3,5-dichloro-4-methoxybenzoic acid (37908-97-7)

Guidance literature:

5-bromo-1,3-dichloro-2-methoxybenzene; With n-butyllithium; In tetrahydrofuran; hexane; at -75 ℃; for 0.25h;

carbon dioxide; In tetrahydrofuran; hexane; at 25 ℃;

DOI:10.1002/ejoc.200600350

Reference yield: 85.0%

carbon dioxide (124-38-9,18923-20-1) + 2,6-dichloroanisole (1984-65-2) → 3,5-dichloro-4-methoxybenzoic acid (37908-97-7) + 2,4-dichloro-3-methoxybenzoic acid (115382-33-7)

Guidance literature:

2,6-dichloroanisole; With sec.-butyllithium; In tetrahydrofuran; cyclohexane; at -75 ℃; for 0.75h;

carbon dioxide; In tetrahydrofuran; cyclohexane; at 25 ℃;

DOI:10.1002/ejoc.200600350

Reference yield: 77.0%

3,5-dichloro-4-hydroxybenzoic acid (3336-41-2) + methyl iodide (74-88-4) → 3,5-dichloro-4-methoxybenzoic acid (37908-97-7)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 21h;

DOI:10.1021/acs.jmedchem.5b00114

upstream raw materials:

2,6-dichloro-4-methylanisole

3,5-dichloro-4-methoxy-benzoic acid anilide

sodium acetate

acetic acid

Downstream raw materials:

3,5-dichloro-4-hydroxybenzoic acid

3,5-Dichloro-4-methoxybenzoyl chloride

3',5'-dichloro-4'-hydroxyacetophenone

2-Bromo-1-(3,5-dichloro-4-hydroxy-phenyl)-ethanone