4-Bromo-3,5-dimethoxybenzoic acid

Base Information

• Chemical Name: 4-Bromo-3,5-dimethoxybenzoic acid
• CAS No.: 56518-42-4
• Molecular Formula: C9H9BrO4
• Molecular Weight: 261.072
• Hs Code.: 29189900
• European Community (EC) Number: 676-605-4
• DSSTox Substance ID: DTXSID70378849
• Nikkaji Number: J2.646.018B
• Wikidata: Q72454789
• Mol file: 56518-42-4.mol

Synonyms:4-Bromo-3,5-dimethoxybenzoic acid;56518-42-4;Benzoic acid, 4-bromo-3,5-dimethoxy-;MFCD01632140;SCHEMBL976822;JNFZULSIYYVRJO-UHFFFAOYSA-;DTXSID70378849;4-Bromo-3,5-dimethoxybenzoicacid;JNFZULSIYYVRJO-UHFFFAOYSA-N;3,5-Dimethoxy-4-bromobenzoic acid;AM1079;AKOS001321234;CS-W012498;AS-15609;4-Bromo-3,5-dimethoxybenzoic acid, 97%;B2838;FT-0640392;FT-0653777;EN300-15138;Z104510360;InChI=1/C9H9BrO4/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4H,1-2H3,(H,11,12)

Chemical Property of 4-Bromo-3,5-dimethoxybenzoic acid

Chemical Property:

• Vapor Pressure: 3.63E-06mmHg at 25°C
• Melting Point: 254-258 °C(lit.)
• Boiling Point: 371.2 °C at 760 mmHg
• PKA: 3.73±0.10(Predicted)
• Flash Point: 178.3 °C
• PSA: 55.76000
• Density: 1.571 g/cm³
• LogP: 2.16450
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 259.96842
• Heavy Atom Count: 14
• Complexity: 195

Purity/Quality:

98% ^*data from raw suppliers

4-Bromo-3,5-dimethoxybenzoic Acid ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1Br)OC)C(=O)O

Technology Process of 4-Bromo-3,5-dimethoxybenzoic acid

There total 5 articles about 4-Bromo-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: 94.49%

methylene chloride (74-87-3) + 3,5-dihydroxy-4-bromobenzoic acid (16534-12-6) → 4-bromo-3,5-dimethoxybenzoic acid (56518-42-4)

Guidance literature:

3,5-dihydroxy-4-bromobenzoic acid; With sodium hydride; In water; at 70 ℃; for 0.5h; pH=8;

methylene chloride; With sodium 4-dodecylbenzenesulfonate; In methanol; water; at 75 ℃; for 1h; under 1500.15 Torr; Temperature; pH-value; Pressure; Reagent/catalyst; Autoclave;

Reference yield: 82.2%

methyl 4-bromo-3,5-dimethoxybenzoate (26050-64-6) → 4-bromo-3,5-dimethoxybenzoic acid (56518-42-4)

Guidance literature:

With lithium hydroxide monohydrate; water; In tetrahydrofuran; for 16h; Reflux;

Reference yield:

3,5-dihydroxy-4-bromobenzoic acid (16534-12-6) + dimethyl sulfate (77-78-1) → 4-bromo-3,5-dimethoxybenzoic acid (56518-42-4)

Guidance literature:

With sodium hydroxide;

DOI:10.1007/BF01518847

upstream raw materials:

3,5-dihydroxy-4-bromobenzoic acid

dimethyl sulfate

4-bromo-3.5-dimethoxy-trans-stilbene

acetone

Downstream raw materials:

methyl 4-bromo-3,5-dimethoxybenzoate

4-bromo-3,5-dimethoxybenzaldehyde

4-bromo-3,5-dimethoxybenzoyl chloride

(4-bromo-3,5-dimethoxyphenyl)methanol

Refernces

• 1、 -. "Btk INHIBITORS WITH IMPROVED DUAL SELECTIVITY". Paragraph 0082; 0085-0086. . Retrieved 2019/03/05.