3,5-Dimethoxybenzoic acid

Base Information

• Chemical Name: 3,5-Dimethoxybenzoic acid
• CAS No.: 1132-21-4
• Molecular Formula: C9H10O4
• Molecular Weight: 182.176
• Hs Code.: 29189090
• European Community (EC) Number: 214-473-8
• NSC Number: 43744,8514
• UNII: 38MY78ECKK
• DSSTox Substance ID: DTXSID3061550
• Nikkaji Number: J148.047B
• Wikidata: Q27256795
• Metabolomics Workbench ID: 138689
• ChEMBL ID: CHEMBL488610
• Mol file: 1132-21-4.mol

Synonyms:3,5-DIMETHOXYBENZOIC ACID;1132-21-4;Benzoic acid, 3,5-dimethoxy-;3,5-dimethoxy benzoic acid;MFCD00002502;NSC 8514;UNII-38MY78ECKK;3,5-dimethoxy-benzoic acid;38MY78ECKK;NSC-8514;EINECS 214-473-8;NSC 43744;NSC-43744;AI3-52341;3,5-DimethoxybenzoicAcid;SCHEMBL503889;CHEMBL488610;DTXSID3061550;NSC8514;CHEBI:142601;3,5-Dimethoxybenzoic acid, 97%;NSC43744;BDBM50494898;STK297833;AKOS000119533;AB00230;AC-7307;BS-3988;CS-W001251;HY-W001251;SY005660;AM20060486;D1534;FT-0614640;EN300-20119;AK-968/40724491;W-108623;Q27256795;F3098-1920;Z104476958

Chemical Property of 3,5-Dimethoxybenzoic acid

Chemical Property:

• Appearance/Colour: almost white to light beige-pink cryst. powder
• Vapor Pressure: 3.28E-05mmHg at 25°C
• Melting Point: 178-180 °C(lit.)
• Refractive Index: 1.4500 (estimate)
• Boiling Point: 340.7 °C at 760 mmHg
• PKA: 3.96±0.10(Predicted)
• Flash Point: 138.9 °C
• PSA: 55.76000
• Density: 1.214 g/cm³
• LogP: 1.40200
• Storage Temp.: Store below +30°C.
• Solubility.: almost transparency in hot Methanol
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 182.05790880
• Heavy Atom Count: 13
• Complexity: 169

Purity/Quality:

99% ^*data from raw suppliers

3,5-Dimethoxybenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Benzoic Acid Derivatives
• Canonical SMILES: COC1=CC(=CC(=C1)C(=O)O)OC
• Uses: 3,5-Dimethoxybenzoic acid (3,5-DmeoxBA) can be used as a reactant for the synthesis of:5,7-Dimethoxy-3,4-diphenylisocoumarin by coupling with diphenylacetylene.Biotin dimedone, a reagent used in the study of protein sulfenation.It can also be used as a ligand to synthesize lanthanide complexes [Ln(3,5-DmeoxBA)3(phen)]2; where phen is 1,10-phenanthroline.

Technology Process of 3,5-Dimethoxybenzoic acid

There total 63 articles about 3,5-Dimethoxybenzoic 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: 99.3%

3,5-dimethoxybenzyl alcohol (705-76-0) → 3,5-dimethoxybenzoic acid (1132-21-4)

Guidance literature:

With silica-supported Jones reagent; In dichloromethane; for 0.035h;

DOI:10.1016/j.tetlet.2006.05.157

Reference yield: 99.0%

3,5-dimethoxybenzaldehdye (7311-34-4) → 3,5-dimethoxybenzoic acid (1132-21-4)

Guidance literature:

With 4H₃N*4H⁽¹⁺⁾*CuMo₆O₁₈(OH)6^(4-); water; oxygen; sodium carbonate; at 50 ℃; for 12h; under 760.051 Torr;

DOI:10.1002/cctc.201701599

Reference yield: 96.0%

1,3-dimethoxy-5-methylbenzene (4179-19-5) → 3,5-dimethoxybenzoic acid (1132-21-4)

Guidance literature:

With dipotassium peroxodisulfate; oxygen; CrH₆Mo₆O₂₄^(3-)*3H₃N*3H⁽¹⁺⁾; In water; at 50 ℃; for 24h; under 760.051 Torr; Green chemistry;

DOI:10.1039/d1dt01967h

upstream raw materials:

1,3-dimethoxy-5-propylbenzene

3,5-dimethoxybenzaldehdye

1,3-dimethoxy-5-methylbenzene

methyl 3,5-dimethoxybenzoate

Downstream raw materials:

methyl 3,5-dimethoxybenzoate

3,5-dimethoxybenzyl alcohol

2,6-dibromo-3,5-dimethoxy-benzoic acid

3,5-dimethoxybenzoyl chloride

Refernces

• 1、 Billek,Schimpl. "-". . p. 1457. Retrieved 1962.
• 2、 Tanenbaum,Nakajima. "-". . p. 4622. Retrieved 1969.
• 3、 Jiang, Feng,Liu, Shanshan,Wei, Yongge,Yan, Likai,Yu, Han,Zhao, Wenshu. "An efficient chromium(iii)-catalyzed aerobic oxidation of methylarenes in water for the green preparation of corresponding acids". supporting information. p. 12413 - 12418. Retrieved 2021/09/28.
• 4、 Degotte, Gilles,Francotte, Pierre,Pirotte, Bernard,Frédérich, Michel. "Polyhydroxybenzoic acid derivatives as potential new antimalarial agents". . . Retrieved 2021/08/07.