Methyl 3-bromo-5-formylbenzoate

Base Information

• Chemical Name: Methyl 3-bromo-5-formylbenzoate
• CAS No.: 377734-27-5
• Molecular Formula: C9H7BrO3
• Molecular Weight: 243.057
• Hs Code.: 2918300090
• European Community (EC) Number: 814-634-8
• DSSTox Substance ID: DTXSID70465844
• Wikidata: Q82292104
• Mol file: 377734-27-5.mol

Synonyms:Methyl 3-bromo-5-formylbenzoate;377734-27-5;MFCD22381229;Methyl3-Bromo-5-formylbenzoate;Benzoic acid, 3-bromo-5-formyl-, methyl ester;3-Bromo-5-formylbenzoic acid methyl ester;SCHEMBL1495571;methyl 5-bromo-3-formylbenzoate;DTXSID70465844;GFZITIUEBBDMMN-UHFFFAOYSA-N;AMY30538;CQA73427;AKOS016001662;AB76746;AS-32291;SY025940;CS-0130369;FT-0758933;Methyl 3-bromo-5-formylbenzoate, AldrichCPR;EN300-1717578;Z1486003321

Chemical Property of Methyl 3-bromo-5-formylbenzoate

Chemical Property:

• Boiling Point: 322.4±27.0 °C(Predicted)
• PSA: 43.37000
• Density: 1.566±0.06 g/cm3(Predicted)
• LogP: 2.04820
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 241.95786
• Heavy Atom Count: 13
• Complexity: 205

Purity/Quality:

99%, ^*data from raw suppliers

Methyl 3-bromo-5-formylbenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 3-bromo-5-formylbenzoate

There total 4 articles about Methyl 3-bromo-5-formylbenzoate 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: 77.0%

methanol (67-56-1) + 3-bromo-5-formylbenzoic acid (398119-27-2) → methyl 3-bromo-5-formylbenzoate (377734-27-5)

Guidance literature:

With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In acetonitrile; at -10 - 20 ℃; for 20h;

Reference yield: 63.0%

Methyl 3-formylbenzoate (52178-50-4) → methyl 3-bromo-5-formylbenzoate (377734-27-5)

Guidance literature:

With N-Bromosuccinimide; sulfuric acid; at 0 - 20 ℃; for 48h;

Reference yield:

m-formylphenyl benzoic acid (619-21-6) → methyl 3-bromo-5-formylbenzoate (377734-27-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 87 percent / dicyclohexylcarbodiimide; N,N'-dimethylaminopyridine / CH₂Cl₂ / 24 h / 20 °C

2: 57 percent / NBS; H₂SO₄ / 24 h / 20 °C

With N-Bromosuccinimide; N,N'-dimethylaminopyridine; sulfuric acid; dicyclohexyl-carbodiimide; In dichloromethane;

DOI:10.1021/ja025698q

upstream raw materials:

Methyl 3-formylbenzoate

m-formylphenyl benzoic acid

methanol

3-bromo-5-formylbenzoic acid

Downstream raw materials:

methyl 3-bromo-5-(hydroxy(thiazol-2-yl)methyl)benzoate

methyl 3-bromo-5-((dimethylamino)methyl)benzoate

methyl 3-bromo-5-vinylbenzoate

methyl 3-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)benzoate

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