2-Chloro-6-methoxy-3-nitropyridine Chemical Properties

Melting point:

78-80 °C (lit.)

Boiling point:

298.5±35.0 °C(Predicted)

Density 

1.445±0.06 g/cm3(Predicted)

storage temp. 

Keep in dark place,Sealed in dry,Room Temperature

form 

Powder

pka

-2.34±0.10(Predicted)

color 

Off-white to yellow

Water Solubility 

Slightly soluble in water.

InChI

InChI=1S/C6H5ClN2O3/c1-12-5-3-2-4(9(10)11)6(7)8-5/h2-3H,1H3

InChIKey

DVRGUTNVDGIKTP-UHFFFAOYSA-N

SMILES

C1(Cl)=NC(OC)=CC=C1[N+]([O-])=O

CAS DataBase Reference

38533-61-8(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xi,Xn

Risk Statements 

36/37/38-44-20/21/22

Safety Statements 

26-37/39-36/37/39

WGK Germany 

3

Hazard Note 

Irritant

HazardClass 

6.1

HS Code 

29333990

MSDS

• Language:English Provider:SigmaAldrich

2-Chloro-6-methoxy-3-nitropyridine Usage And Synthesis

Chemical Properties

Light yellow Cryst

Uses

6-methoxy-3-nitropyridine-2-carbonitrile was synthesised from 2-Chloro-6-methoxy-3-nitropyridine. Reatant in the suzuki and negishi couplings reaction. Also as fine chemical intermediate.

Structure and conformation

2-chloro-6-methoxy-3-nitropyridine ( 2, 6, 3-CMNP) has a planar structure of the Cs point group symmetry. The three Cartesian displacements of the 17 atoms provide 45 internal modes. All 45 fundamental vibrations are active in both IR and Raman. For an N-atomic molecule, 2N-3 of all vibration is in plane and N-3 is out of plane. Thus, for 2-chloro-6-methoxy-3-nitropyridine, 31 of all the 45 vibrations are n-plane and 14 are out-of-plane.
The compound 2, 6, 3-CMNP has only one methoxy group at the 6th position; therefore there will be only one O-CH3 stretching mode. In case of HF/6-31+G (d, p) this O-C stretching vibration is observed at 1041 cm-1 and by the DFT calculations observed at 1069 cm-1. Each CH3 or OCH3 group rise to three C-H valance oscillations (2800-3000 cm-1) and three C-H deformations as suggested by Bellamy.

References

[1] Sharma B, et al. Ab-initio Hartee-Fock and Density functional theory calculations of 2-Chloro-6-methoxy-3-nitropyridine. Arch. Appl. Sci. Res, 2011; 3: 334-344.

2-Chloro-6-methoxy-3-nitropyridine(38533-61-8)Related Product Information

• 2-Chloro-3-cyanopyridine
• Epichlorohydrin
• 4-Methoxybenzylchloride
• Clopidol
• 6-Chloro-2-picoline
• 2-Methoxyethanol
• Pentachloropyridine
• 2-Chloro-6-methoxypyridine
• 5-Bromo-2-chloro-3-nitropyridine
• 2-Methoxy-6-methylaminopyridine
• 1-Chloro-3-nitrobenzene
• 2-Chloro-5-chloromethylpyridine
• 2-Chloro-3-nitropyridine
• Difluorochloromethane
• 4-Nitrobenzyl chloride
• 2-Nitrochlorobenzene
• 2-Hydroxy-5-nitropyridine
• Chloroacetic acid