Methyl 4-bromo-2-fluorobenzoate

Base Information

• Chemical Name: Methyl 4-bromo-2-fluorobenzoate
• CAS No.: 179232-29-2
• Molecular Formula: C8H6 Br F O2
• Molecular Weight: 233.037
• Hs Code.: 2916399090
• European Community (EC) Number: 692-348-0
• UNII: SS5QCY6Y5Y
• DSSTox Substance ID: DTXSID50463040
• Wikidata: Q72455853
• Mol file: 179232-29-2.mol

Synonyms:METHYL 4-BROMO-2-FLUOROBENZOATE;179232-29-2;Benzoic acid, 4-bromo-2-fluoro-, methyl ester;4-Bromo-2-fluorobenzoic acid methyl ester;4-Bromo-2-fluoro-benzoic acid methyl ester;METHYL4-BROMO-2-FLUOROBENZOATE;methyl 2-fluoro-4-bromobenzoate;MFCD06203731;Methyl 4-bromo-2-fluoro-benzoate;SS5QCY6Y5Y;SCHEMBL206342;Methyl-2-fluoro-4-bromobenzoate;DTXSID50463040;DLILIUSWDLJMCE-UHFFFAOYSA-N;BCP15135;AKOS009038876;AC-9313;AS-5648;CS-W003269;AM803386;SY007118;4-Bromo-2-fluoro-1-(methoxycarbonyl)benzene;FT-0700554;M3229;EN300-113790;Z113842026

Chemical Property of Methyl 4-bromo-2-fluorobenzoate

Chemical Property:

• Vapor Pressure: 0.006mmHg at 25°C
• Melting Point: 58-60℃
• Refractive Index: 1.531
• Boiling Point: 272.7±25.0℃ (760 Torr)
• Flash Point: 118.7±23.2℃
• PSA: 26.30000
• Density: 1.577±0.06 g/cm3 (20 ºC 760 Torr)
• LogP: 2.37480
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 2.5
• 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:

4-Bromo-2-fluorobenzoicAcidMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(C=C(C=C1)Br)F
• Uses: 4-Bromo-2-fluorobenzoic Acid Methyl Ester is the methyl ester derivative of 4-Bromo-2-fluorobenzoic Acid (B684620) and is used as a reagent in the synthesis of aminopyridyl-based inhibitors targeting Trypanosoma cruzi CYP51 as anti-Chagas agents.

Technology Process of Methyl 4-bromo-2-fluorobenzoate

There total 6 articles about Methyl 4-bromo-2-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%

methanol (67-56-1) + 2-fluoro-4-bromobenzoic acid (112704-79-7) → methyl 4-bromo-2-fluorobenzoate (179232-29-2)

Guidance literature:

With sulfuric acid; for 20h; Heating / reflux;

Reference yield: 100.0%

2-fluoro-4-bromobenzoic acid (112704-79-7) + diazomethyl-trimethyl-silane (18107-18-1) → methyl 4-bromo-2-fluorobenzoate (179232-29-2)

Guidance literature:

In tetrahydrofuran; methanol; hexanes; at 0 - 20 ℃; for 1h;

Reference yield: 97.0%

2-fluoro-4-bromobenzoic acid (112704-79-7) + methyl iodide (74-88-4) → methyl 4-bromo-2-fluorobenzoate (179232-29-2)

Guidance literature:

With sodium carbonate; In DMF (N,N-dimethyl-formamide); at 20 ℃;

upstream raw materials:

methanol

2-fluoro-4-bromobenzoic acid

methyl iodide

4-bromo-2-fluorobenzoyl chloride

Downstream raw materials:

4-benzyl 1-methyl 2-fluorobenzene-1,4-dioate

6-bromo-1,2-benzoxazol-3-ol

methyl 4-acetyl-2-fluorobenzoate

methyl 4-cyano-2-fluorobenzoate

Refernces

• 1、 -. "DIARYLTHIOHYDANTOIN COMPOUND AS ANDROGEN RECEPTOR ANTAGONIST". Paragraph 0205; 0208-0209. . Retrieved 2020/07/07.
• 2、 -. "CANCER TREATMENTS TARGETING CANCER STEM CELLS". Paragraph 0331; 0643-0645; 0652-0654. . Retrieved 2019/11/19.