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
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) |
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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