Methyl 5-(2-bromoacetyl)-2-hydroxybenzoate

Base Information

• Chemical Name: Methyl 5-(2-bromoacetyl)-2-hydroxybenzoate
• CAS No.: 36256-45-8
• Molecular Formula: C10H9BrO4
• Molecular Weight: 273.083
• Hs Code.: 2918990090
• UNII: EA9Q363KRA
• DSSTox Substance ID: DTXSID70469286
• Wikidata: Q72451275
• Mol file: 36256-45-8.mol

Synonyms:Methyl 5-(2-bromoacetyl)-2-hydroxybenzoate;36256-45-8;Benzoic acid, 5-(2-bromoacetyl)-2-hydroxy-, methyl ester;Benzoic acid, 5-(bromoacetyl)-2-hydroxy-, methyl ester;EA9Q363KRA;methyl 5-bromoacetylsalicylate;5-(2-Bromoacetyl)-2-hydroxybenzoic acid methyl ester;SCHEMBL6029423;DTXSID70469286;YRPHNSODVHXAOP-UHFFFAOYSA-N;AMY41499;CS-M1162;MFCD09833483;AKOS016005472;s11909;AS-10264;methyl 5-(bromoacetyl)-2-hydroxybenzoate;Methyl5-(2-broMoacetyl)-2-hydroxybenzoate;3-Carbomethoxy-4-hydroxy-a-bromoacetophenone;A854313

Chemical Property of Methyl 5-(2-bromoacetyl)-2-hydroxybenzoate

Chemical Property:

• Melting Point: 91-92℃
• Boiling Point: 390.184 °C at 760 mmHg
• PKA: 7.52±0.20(Predicted)
• Flash Point: 189.777 °C
• PSA: 63.60000
• Density: 1.602 g/cm³
• LogP: 1.75640
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 271.96842
• Heavy Atom Count: 15
• Complexity: 254

Purity/Quality:

97% ^*data from raw suppliers

3-Carbomethoxy-4-hydroxy-α-bromoacetophenone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(C=CC(=C1)C(=O)CBr)O
• Uses: 3-Carbomethoxy-4-hydroxy-α-bromoacetophenone, can be used for the synthesis of carboxyarylindoles and benzofurans as nonsteroidal antiinflammatory agents.

Technology Process of Methyl 5-(2-bromoacetyl)-2-hydroxybenzoate

There total 4 articles about Methyl 5-(2-bromoacetyl)-2-hydroxybenzoate 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: 85.0%

estere metilico dell'acido 5-acetilsalicilico (16475-90-4) → 3-carbomethoxy-4-hydroxy-α-bromoacetophenone (36256-45-8)

Guidance literature:

With copper(ll) bromide; In chloroform; ethyl acetate; at 40 - 50 ℃; for 4h;

DOI:10.1016/j.ejmech.2017.05.020

Reference yield:

5-acetylsalicylic acid (13110-96-8) → 3-carbomethoxy-4-hydroxy-α-bromoacetophenone (36256-45-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 96 percent / H₂SO₄ / 24 h / Heating

2: 76 percent / dioxane dibromide / dioxane; diethyl ether / 2 h / Ambient temperature

With 1,4-dioxane dibromide; sulfuric acid; In 1,4-dioxane; diethyl ether;

DOI:10.1021/jm00181a008

Reference yield:

aspirin (50-78-2,98201-60-6) → 3-carbomethoxy-4-hydroxy-α-bromoacetophenone (36256-45-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 82 percent / AlCl₃ / nitrobenzene / 1 h

2: 96 percent / H₂SO₄ / 24 h / Heating

3: 76 percent / dioxane dibromide / dioxane; diethyl ether / 2 h / Ambient temperature

With aluminium trichloride; 1,4-dioxane dibromide; sulfuric acid; In 1,4-dioxane; diethyl ether; nitrobenzene;

DOI:10.1021/jm00181a008

upstream raw materials:

estere metilico dell'acido 5-acetilsalicilico

5-acetylsalicylic acid

aspirin

Downstream raw materials:

2-Hydroxy-5-[[bis(phenylmethyl)amino]acetyl]benzoic acid, methyl ester, hydrochloride

methyl 2-hydroxy-5-<acetyl>benzoate hydrochloride

α,α-dihydroxy-4-hydroxy-3-methoxycarbonyl-acetophenone

methyl-5-(N,N-dibenzylglycyl) salicylate

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