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HomeProduct name list2-Chloro-6-methoxy-3-nitropyridine

2-Chloro-6-methoxy-3-nitropyridine

  • CAS NO.:38533-61-8
  • Empirical Formula: C6H5ClN2O3
  • Molecular Weight: 188.57
  • MDL number: MFCD00130268
  • EINECS: 253-989-8
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2024-04-09 13:47:46
2-Chloro-6-methoxy-3-nitropyridine Structural

What is 2-Chloro-6-methoxy-3-nitropyridine?

Chemical properties

Light yellow Cryst

The Uses of 2-Chloro-6-methoxy-3-nitropyridine

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.

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

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
CAS DataBase Reference 38533-61-8(CAS DataBase Reference)

Safety information for 2-Chloro-6-methoxy-3-nitropyridine

Signal word Warning
Pictogram(s)
ghs
Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319: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 2-Chloro-6-methoxy-3-nitropyridine

InChIKey DVRGUTNVDGIKTP-UHFFFAOYSA-N
SMILES C1(Cl)=NC(OC)=CC=C1[N+]([O-])=O

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