Methyl 3-bromo-4-iodobenzoate

Base Information

• Chemical Name: Methyl 3-bromo-4-iodobenzoate
• CAS No.: 249647-24-3
• Molecular Formula: C8H6 Br I O2
• Molecular Weight: 340.943
• Hs Code.: 2916310090
• European Community (EC) Number: 816-558-0
• DSSTox Substance ID: DTXSID60590174
• Nikkaji Number: J2.493.621J
• Wikidata: Q82483867
• Mol file: 249647-24-3.mol

Synonyms:methyl 3-bromo-4-iodobenzoate;249647-24-3;3-Bromo-4-iodobenzoic acid methyl ester;Benzoic acid, 3-bromo-4-iodo-, methyl ester;3-Bromo-4-iodo-benzoic acid methyl ester;MFCD07778512;Methyl3-bromo-4-iodobenzoate;SCHEMBL544486;DTXSID60590174;OIMBMPVAESWCEA-UHFFFAOYSA-N;BCP20954;AKOS005215968;Methyl 3-bromo-4-iodobenzoate, 97%;CS-W014281;AM803579;DS-15897;SY029061;DB-011597;A23084;EN300-1241727;J-015751;Methyl 3-bromo-4-iodobenzoate

Chemical Property of Methyl 3-bromo-4-iodobenzoate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 56-60°C
• Refractive Index: 1.626
• Boiling Point: 328.118°C at 760 mmHg
• Flash Point: 152.24°C
• PSA: 37.30000
• Density: 2.059g/cm³
• LogP: 2.75190
• Storage Temp.: 2-8°C
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 339.85959
• Heavy Atom Count: 12
• Complexity: 174

Purity/Quality:

99%, ^*data from raw suppliers

Methyl 3-bromo-4-iodobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 3-bromo-4-iodobenzoate

There total 5 articles about Methyl 3-bromo-4-iodobenzoate 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: 99.0%

methyl 4-iodobenzoate (619-44-3) → 3-bromo-4-iodobenzoic acid methyl ester (249647-24-3)

Guidance literature:

With N-Bromosuccinimide; sulfuric acid; at 20 ℃; for 15h;

DOI:10.1021/jm990229t

Reference yield: 97.0%

methanol (67-56-1) + 3-bromo-4-iodobenzoic acid (249647-25-4) → 3-bromo-4-iodobenzoic acid methyl ester (249647-24-3)

Guidance literature:

3-bromo-4-iodobenzoic acid; With thionyl chloride; In dichloromethane; at 10 ℃; for 1h;

methanol; In dichloromethane; at 0 - 20 ℃;

DOI:10.1039/C8DT04563A

Reference yield: 79.0%

methyl 4-amino-3-bromobenzoate (106896-49-5) → 3-bromo-4-iodobenzoic acid methyl ester (249647-24-3)

Guidance literature:

With iodine; potassium iodide; sodium nitrite; Inert atmosphere;

DOI:10.1002/anie.200803809

upstream raw materials:

methyl 4-iodobenzoate

methyl 4-amino-3-bromobenzoate

4-amino-3-bromo-benzoic acid

methanol

Downstream raw materials:

C₁₇H₁₅BrO₃

methyl 3-[(4-methoxyphenyl)ethynyl]-4-[(trimethylsilyl)-ethynyl]benzoate

methyl 4-ethynyl-3-(thiophen-2-ylethynyl)benzoate

methyl 3-(thiophen-2-ylethynyl)-4-[(trimethylsilyl)ethynyl]benzoate

Refernces

• 1、 -. "SPIROCYCLIC ISOXAZOLINE DERIVATIVES AS ANTIPARASITIC AGENTS". Paragraph 0440; 0441. . Retrieved 2013/03/26.
• 2、 Suzuki, Yamato,Oishi, Shinya,Takei, Yoshinori,Yasue, Misato,Misu, Ryosuke,Naoe, Saori,Hou, Zengye,Kure, Tatsuhide,Nakanishi, Isao,Ohno, Hiroaki,Hirasawa, Akira,Tsujimoto, Gozoh,Fujii, Nobutaka. "Design and synthesis of a novel class of CK2 inhibitors: Application of copper- and gold-catalysed cascade reactions for fused nitrogen heterocycles". experimental part. p. 4907 - 4915. Retrieved 2012/08/08.