3-Bromo-4-methoxy-5-methylbenzoic acid

Base Information

• Chemical Name: 3-Bromo-4-methoxy-5-methylbenzoic acid
• CAS No.: 808750-20-1
• Molecular Formula: C₉H₉BrO₃
• Molecular Weight: 245.073
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID50701671
• Wikidata: Q82633426
• Mol file: 808750-20-1.mol

Synonyms:808750-20-1;3-Bromo-4-methoxy-5-methylbenzoic acid;5-BROMO-4-METHOXY-3-METHYLBENZOIC ACID;DTXSID50701671

Chemical Property of 3-Bromo-4-methoxy-5-methylbenzoic acid

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 243.97351
• Heavy Atom Count: 13
• Complexity: 195

Purity/Quality:

95% ^*data from raw suppliers

3-BROMO-4-METHOXY-5-METHYLBENZOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1OC)Br)C(=O)O

Technology Process of 3-Bromo-4-methoxy-5-methylbenzoic acid

There total 3 articles about 3-Bromo-4-methoxy-5-methylbenzoic 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: 84.0%

4-methoxy-3-methylbenzoic acid (6880-04-2) → 3-bromo-4-methoxy-5-methylbenzoic acid (808750-20-1)

Guidance literature:

With bromine; In 1,4-dioxane; at 20 ℃; for 168h;

DOI:10.1002/chem.200400342

Reference yield:

2-methyl-4-bromoanisole (14804-31-0) → 3-bromo-4-methoxy-5-methylbenzoic acid (808750-20-1)

Guidance literature:

Multi-step reaction with 2 steps

1.1: Mg / tetrahydrofuran; diethyl ether / 1.5 h / Heating

1.2: 82 percent / tetrahydrofuran; diethyl ether / 2 h / 20 °C

2.1: 84 percent / Br₂ / dioxane / 168 h / 20 °C

With bromine; magnesium; In tetrahydrofuran; 1,4-dioxane; diethyl ether;

DOI:10.1002/chem.200400342

Reference yield:

→ 3-bromo-4-methoxy-5-methylbenzoic acid (808750-20-1)

Guidance literature:

With nitric acid; silver nitrate;

upstream raw materials:

4-methoxy-3-methylbenzoic acid

2-methyl-4-bromoanisole

Downstream raw materials:

(1'RS)-(7-bromo-6-methoxy-2,2,5-trimethyl-4H-benzo[1,3]dioxin-8-yl)-(7'-[1'',3'']dioxan-2''-yl-2'-methoxyphenyl)-methanol

(1'RS)-7-bromo-8-{[7'-(1'',3'')dioxan-2''-yl-3'-methoxyphenyl]-1'-methoxymethyl}-6-methoxy-2,2,5-trimethyl-4H-benzo[1,3]dioxine

(1'RS)-(7-bromo-6-methoxy-2,2,5-trimethyl-4H-benzo[1,3]dioxin-8-yl)-(3'-methoxy-7'-vinylphenyl)-methanol

2-[(7-bromo-6-methoxy-2,2,5-trimethyl-4H-benzo[1,3]dioxin-8-yl)-methoxy-methyl]-3-methoxy-benzaldehyde

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