Methyl 2-(bromomethyl)-3-fluorobenzoate

Base Information

• Chemical Name: Methyl 2-(bromomethyl)-3-fluorobenzoate
• CAS No.: 142314-72-5
• Molecular Formula: C9H8BrFO2
• Molecular Weight: 247.064
• Hs Code.: 2916310090
• European Community (EC) Number: 972-659-0
• DSSTox Substance ID: DTXSID00599924
• Wikidata: Q82495886
• Mol file: 142314-72-5.mol

Synonyms:Methyl 2-(bromomethyl)-3-fluorobenzoate;142314-72-5;METHYL 2-BROMOMETHYL-3-FLUORO-BENZOATE;MFCD11505952;Methyl 2-bromomethyl-3-fluorobenzoate;SCHEMBL5557509;DTXSID00599924;JZULUDYJULULLS-UHFFFAOYSA-N;AKOS024463631;Methyl2-(bromomethyl)-3-fluorobenzoate;SB33505;Methyl 2-(bromomethyl)3-fluoro-benzoate;AS-43315;SY265511;DB-063429;2-bromomethyl-3-fluoro-benzoic acid methyl ester;A905619;2-Fluoro-6-(methoxycarbonyl)benzyl bromide, alpha-Bromo-3-fluoro-o-toluate

Chemical Property of Methyl 2-(bromomethyl)-3-fluorobenzoate

Chemical Property:

• Boiling Point: 301.3±37.0 °C(Predicted)
• PSA: 26.30000
• Density: 1.534±0.06 g/cm3(Predicted)
• LogP: 2.50720
• Storage Temp.: Inert atmosphere,Store in freezer, under -20°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 245.96917
• Heavy Atom Count: 13
• Complexity: 187

Purity/Quality:

97% ^*data from raw suppliers

Methyl2-(Bromomethyl)-3-Fluorobenzoate ^*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)F)CBr

Technology Process of Methyl 2-(bromomethyl)-3-fluorobenzoate

There total 3 articles about Methyl 2-(bromomethyl)-3-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: 99.0%

methyl 3-fluoro-2-methylbenzoate (230301-81-2) → 2-Bromomethyl-3-fluoro-benzoic acid methyl ester (142314-72-5)

Guidance literature:

With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; for 3h; Inert atmosphere; Reflux;

Reference yield: 81.0%

AIBN (2,2'-azobisisobutyronitril) + methyl 3-fluoro-2-methylbenzoate (230301-81-2) → 2-Bromomethyl-3-fluoro-benzoic acid methyl ester (142314-72-5)

Guidance literature:

With N-Bromosuccinimide; In tetrachloromethane; water;

Reference yield:

3-fluoro-2-methylbenzoic acid (699-90-1) → 2-Bromomethyl-3-fluoro-benzoic acid methyl ester (142314-72-5)

Guidance literature:

Multi-step reaction with 2 steps

1: boron trifluoride diethyl etherate / 20 °C / Inert atmosphere

2: N-Bromosuccinimide / dibenzoyl peroxide / tetrachloromethane / 3 h / Inert atmosphere; Reflux

With N-Bromosuccinimide; boron trifluoride diethyl etherate; dibenzoyl peroxide; In tetrachloromethane;

upstream raw materials:

methyl 3-fluoro-2-methylbenzoate

3-fluoro-2-methylbenzoic acid

Downstream raw materials:

(S)-3-cyclohexyl-2-(4-fluoro-1-oxo-1,3-dihydro-isoindol-2-yl)-N-[1-(2-methoxy-ethyl)-1H-pyrazol-3-yl]-propionamide

(S)-3-cyclohexyl-2-(4-fluoro-1-oxo-1,3-dihydro-isoindol-2-yl)-propionic acid methyl ester

methyl 2-(cyanomethyl)-3-fluorobenzoate

5-fluoro-3,4-dihydro-2H-isoquinolin-1-one