Methyl 3-bromo-4-fluorobenzoate

Base Information

• Chemical Name: Methyl 3-bromo-4-fluorobenzoate
• CAS No.: 82702-31-6
• Molecular Formula: C8H6BrFO2
• Molecular Weight: 233.037
• Hs Code.: 2916399090
• European Community (EC) Number: 617-378-3
• DSSTox Substance ID: DTXSID30426936
• Wikidata: Q72488501
• Mol file: 82702-31-6.mol

Synonyms:Methyl 3-bromo-4-fluorobenzoate;82702-31-6;3-bromo-4-fluorobenzoic acid methyl ester;Benzoic acid, 3-bromo-4-fluoro-, methyl ester;Methyl-3-bromo-4-fluoro benzoate;MFCD04972915;3-BROMO-4-FLUORO-BENZOIC ACID METHYL ESTER;SCHEMBL107858;methyl-3-bromo-4-fluorobenzoate;DTXSID30426936;JVORYGNKYAXATM-UHFFFAOYSA-N;AKOS015834199;AB21248;AM61664;CS-W005915;PS-7685;SY007213;4-fluoro-3-bromobenzoic acid methyl ester;4-fluoro-3-bromo-benzoic acid methyl ester;FT-0602711;M3018;Methyl 3-bromo-4-fluorobenzoate, AldrichCPR;EN300-188185;A840416;J-522668

Chemical Property of Methyl 3-bromo-4-fluorobenzoate

Chemical Property:

• Melting Point: 26-28
• Boiling Point: 245.3 °C at 760 mmHg
• Flash Point: 102.1 °C
• PSA: 26.30000
• Density: 1.577 g/cm³
• LogP: 2.37480
• Storage Temp.: Keep Cold
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 231.95352
• Heavy Atom Count: 12
• Complexity: 174

Purity/Quality:

99% ^*data from raw suppliers

Methyl 3-Bromo-4-fluorobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 3-bromo-4-fluorobenzoate

There total 6 articles about Methyl 3-bromo-4-fluorobenzoate 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: 100.0%

3-bromo-4-fluorobenzoic acid (1007-16-5) → methyl 3-bromo-4-fluorobenzoate (82702-31-6)

Guidance literature:

In tetrahydrofuran; methanol; diethyl ether;

Reference yield: 92.0%

methanol (67-56-1) + 3-bromo-4-fluorobenzoic acid (1007-16-5) → methyl 3-bromo-4-fluorobenzoate (82702-31-6)

Guidance literature:

With sulfuric acid; at 80 ℃; for 36h;

DOI:10.1016/j.ejmech.2007.02.006

Reference yield:

methyl 4-flurobenzoate (403-33-8) → methyl 3-bromo-4-fluorobenzoate (82702-31-6)

Guidance literature:

With sulfuric acid; bromine; silver sulfate; In water; at 0 - 20 ℃; for 24h;

upstream raw materials:

3-bromo-4-fluorobenzoic acid

methyl 4-flurobenzoate

3-bromo-4-fluoro-benzoic acid fluoride

methanol

Downstream raw materials:

2-(3-bromo-4-fluorophenyl)-5-(1-naphthylmethyl)-1,3,4-oxadiazole

methyl 4-fluoro-3-((trimethylsilyl)ethynyl)benzoate

Refernces

• 1、 Rheault, Tara R.,Stellwagen, John C.,Adjabeng, George M.,Hornberger, Keith R.,Petrov, Kimberly G.,Waterson, Alex G.,Dickerson, Scott H.,Mook, Robert A.,Laquerre, Sylvie G.,King, Alastair J.,Rossanese, Olivia W.,Arnone, Marc R.,Smitheman, Kimberly N.,Kane-Carson, Laurie S.,Han, Chao,Moorthy, Ganesh S.,Moss, Katherine G.,Uehling, David E.. "Discovery of dabrafenib: A selective inhibitor of Raf Kinases with antitumor activity against B-Raf-driven tumors". supporting information. p. 358 - 362. Retrieved 2013/05/09.
• 2、 -. "2H-CHROMENE COMPOUND AND DERIVATIVE THEREOF". Page/Page column 22; 42; 128. . Retrieved 2011/09/12.