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HomeProduct name listMethyl 5-bromonicotinate

Methyl 5-bromonicotinate

Synonym(s):5-Bromonicotinic acid methyl ester;5-Bromopyridine-3-carboxylic acid methyl ester;Methyl 5-bromonicotinate

  • CAS NO.:29681-44-5
  • Empirical Formula: C7H6BrNO2
  • Molecular Weight: 216.03
  • MDL number: MFCD00173668
  • EINECS: 627-974-5
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2024-04-16 18:29:06
Methyl 5-bromonicotinate Structural

What is Methyl 5-bromonicotinate?

Chemical properties

white powder

The Uses of Methyl 5-bromonicotinate

A substrate used in a microwave-assisted, palladium-catalyzed arylation of acetone as its TMS enol ether.

What are the applications of Application

Methyl 5-bromonicotinate could be used to synthesize Pyridine alkaloids from Rubiaceae with various organometallic reagents by palladium-catalyzed cross-coupling reactions. This compound is a derivative of 5-bromonicotinic acid (BrnicH) which has been widely used in the last decade to obtain MOF materials with unique luminescence, magnetism, catalysis, and adsorption through assembling with lanthanide ions and transition metal ions, such as Cu(II), Co(II), Cd(II), Zn(II), and Pb(II)[1-2].

Synthesis

To an ice-cooled suspension of 5-bromo nicotinic acid (1.6g, 7.9 mmol) in diethyl ether (20ml), a solution of diazomethane in diethyl ether was added dropwise with stirring until the mixture remained yellow. The mixture was stirred for additional 15min (hood!), and the volatile compounds were removed by distillation in vaeuo. Finally, Methyl 5-bromonicotinate was obtained after purification[2].

References

[1] WENJIE LI . Syntheses, crystal structures, and properties of new metal–5-bromonicotinate coordination polymers[J]. Journal of Solid State Chemistry, 2015. DOI:10.1016/j.jssc.2015.01.002.
[2] Bracher, F., Papke, T. Total syntheses and antimicrobial activities of pyridine alkaloids from Rubiaceae. Monatsh Chem 126, 805–809 (1995). https://doi.org/10.1007/BF00807174

Properties of Methyl 5-bromonicotinate

Melting point: 96-100 °C
Boiling point: 241.7±20.0 °C(Predicted)
Density  1.579±0.06 g/cm3(Predicted)
storage temp.  Inert atmosphere,Room Temperature
solubility  Chloroform (Slightly), Methanol (Slightly)
pka 0.84±0.20(Predicted)
color  White
Water Solubility  Slightly soluble in water.
InChI InChI=1S/C7H6BrNO2/c1-11-7(10)5-2-6(8)4-9-3-5/h2-4H,1H3
CAS DataBase Reference 29681-44-5(CAS DataBase Reference)

Safety information for Methyl 5-bromonicotinate

Signal word Danger
Pictogram(s)
ghs
Corrosion
Corrosives
GHS05
ghs
Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H318:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P271:Use only outdoors or in a well-ventilated area.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

Computed Descriptors for Methyl 5-bromonicotinate

InChIKey AAJZXPWBILCHAW-UHFFFAOYSA-N
SMILES C1=NC=C(Br)C=C1C(OC)=O

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