Methyl 3-bromo-5-isopropoxybenzoate

Base Information

• Chemical Name: Methyl 3-bromo-5-isopropoxybenzoate
• CAS No.: 1255574-48-1
• Molecular Formula: C₁₁H₁₃BrO₃
• Molecular Weight: 273.126
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID10681849
• Wikidata: Q82606024
• Mol file: 1255574-48-1.mol

Synonyms:METHYL 3-BROMO-5-ISOPROPOXYBENZOATE;1255574-48-1;methyl 3-bromo-5-propan-2-yloxybenzoate;Methyl3-bromo-5-isopropoxybenzoate;SCHEMBL1869827;DTXSID10681849;ITWYJGXJJZTWSQ-UHFFFAOYSA-N;MFCD17926492;AKOS015834182;AS-43680;CS-0192546;Methyl 3-bromo-5-[(propan-2-yl)oxy]benzoate

Chemical Property of Methyl 3-bromo-5-isopropoxybenzoate

Chemical Property:

• PSA: 35.53000
• LogP: 3.02290
• Storage Temp.: Room temperature.
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 272.00481
• Heavy Atom Count: 15
• Complexity: 218

Purity/Quality:

≥95% ^*data from raw suppliers

Methyl3-bromo-5-isopropoxybenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)OC1=CC(=CC(=C1)C(=O)OC)Br

Technology Process of Methyl 3-bromo-5-isopropoxybenzoate

There total 3 articles about Methyl 3-bromo-5-isopropoxybenzoate 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: 75.0%

3-bromo-5-hydroxy-benzoic acid methyl ester (192810-12-1) + 2-iodo-propane (75-30-9) → methyl 3-bromo-5-isopropoxybenzoate (1255574-48-1)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 65 ℃;

Reference yield:

3-bromo-5-hydroxy-benzoic acid (140472-69-1) → methyl 3-bromo-5-isopropoxybenzoate (1255574-48-1)

Guidance literature:

Multi-step reaction with 2 steps

1: acetyl chloride / 0 - 20 °C / Inert atmosphere

2: potassium carbonate / N,N-dimethyl-formamide / 65 °C

With potassium carbonate; acetyl chloride; In N,N-dimethyl-formamide;

Reference yield:

→ methyl 3-bromo-5-isopropoxybenzoate (1255574-48-1)

Guidance literature:

With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20 ℃; for 16h; Inert atmosphere;

upstream raw materials:

3-bromo-5-hydroxy-benzoic acid methyl ester

2-iodo-propane

3-bromo-5-hydroxy-benzoic acid

Refernces

• 1、 -. "SELECTIVE SPHINGOSINE 1 PHOSPHATE RECEPTOR MODULATORS AND COMBINATION THERAPY THEREWITH". Page/Page column 105. . Retrieved 2015/05/19.