| Identification | More | [Name]
2-Chloro-6-methoxy-3-nitropyridine | [CAS]
38533-61-8 | [Synonyms]
2-CHLORO-3-NITRO-6-METHOXYPYRIDINE
2-CHLORO-6-METHOXY-3-NITROPYRIDINE
2-CHLORO-6-METHOXY-(3 OR 5)-NITROPYRIDINE
2-Choro-3-nitro-6-methoxypyridine
2-CHLORO-3-NITRO-METHOXYPYRIDINE
Pyridine, 2-chloro-6-methoxy-3-nitro- | [EINECS(EC#)]
253-989-8 | [Molecular Formula]
C6H5ClN2O3 | [MDL Number]
MFCD00130268 | [Molecular Weight]
188.57 | [MOL File]
38533-61-8.mol |
| Chemical Properties | Back Directory | [Appearance]
Light yellow Cryst | [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 Data | Back Directory | [Hazard Codes ]
Xi,Xn | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin .
R44:Risk of explosion if heated under confinement.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S37/39:Wear suitable gloves and eye/face protection .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection . | [WGK Germany ]
3
| [Hazard Note ]
Irritant | [HazardClass ]
6.1 | [HS Code ]
29333990 |
| Hazard Information | Back Directory | [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.
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