| Identification | More | [Name]
2-Chloro-4-methyl-3-nitropyridine | [CAS]
23056-39-5 | [Synonyms]
2-CHLORO-3-NITRO-4-METHYLPYRIDINE
2-CHLORO-3-NITRO-4-PICOLINE
2-CHLORO-4-METHYL-3-NITROPYRIDINE
PYRIDINE, 2-CHLORO-4-METHYL-3-NITRO-
2-CHLORO-3-NITRO-4-PICOLINE (2-CHLORO-4-METHYL-3-NITROPYRIDINE)
3-Nitro-2-chloro-4-methylpyridine | [Molecular Formula]
C6H5ClN2O2 | [MDL Number]
MFCD00012347 | [Molecular Weight]
172.57 | [MOL File]
23056-39-5.mol |
| Chemical Properties | Back Directory | [Appearance]
Light yellow Cryst | [Melting point ]
51-53 °C (lit.) | [Boiling point ]
279.6±35.0 °C(Predicted) | [density ]
1.406±0.06 g/cm3(Predicted) | [Fp ]
>230 °F
| [storage temp. ]
Keep in dark place,Sealed in dry,Room Temperature | [solubility ]
Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly) | [form ]
Powder | [pka]
-1.80±0.10(Predicted) | [color ]
Yellow to beige | [Sensitive ]
Hygroscopic | [InChI]
InChI=1S/C6H5ClN2O2/c1-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3 | [InChIKey]
JHARVUVBTAAPLA-UHFFFAOYSA-N | [SMILES]
C1(Cl)=NC=CC(C)=C1[N+]([O-])=O | [CAS DataBase Reference]
23056-39-5(CAS DataBase Reference) |
| Hazard Information | Back Directory | [Chemical Properties]
Light yellow Cryst | [Uses]
2-Chloro-4-methyl-3-nitropyridine is a cyclopropyldipyridodiazepinone derivative for use as non-nucleoside reverse transcriptase inhibitors.
| [Definition]
2-Chloro-4-methyl-3-nitropyridine (2C4M3NP) is a nitropyridine derivative that could form an acceptor fragment of 2-adamantylamino-5-nitropyridine (AANP). This crystal shows a particularly large optical non-linearity. It is observed that the mean C-C (ring) bond distance calculated between the ring carbon atoms of 2C4M3NP is 1.387 Å. In X-ray data of pyridine, the mean C-C (ring) bond distance is 1.394 Å. The C-H bond distances are found to be 1.081 Å. The computed values of C-C (ring) and C-H are slightly higher than that of the experimental value. This is attributed to the substituents present in the pyridine. The C-C-C bond angle where the -Cl and -NO2 group is attached with the middle carbon is more than 120? while the C-C-C bond angle where the -CH3 is substituted is less than 120? in 2C4M3NP. The N-C-CH3 bond angle (116.3。) is less than that of the C-C-CH3 (124.2。) probably due to the weak hydrogen bond formed between the nitrogen and hydrogen of the methyl group[1].
| [General Description]
Experimental FTIR and FT-Raman spectroscopic analysis of 2-chloro-4-methyl-3-nitropyridine was reported. | [Synthesis]
General procedure for the synthesis of 2-chloro-4-methyl-3-nitropyridine from 2-keto-3-nitro-4-methylpyridine: 2-keto-3-nitro-4-methylpyridine (13 g, 0.084 mol) was added to 50 mL of phosphorochloridic acid chloride and heated to reflux for 4 hours. Upon completion of the reaction, the excess phosphorus trichloride was removed by distillation. The crude product was recrystallized in 50 mL of 75% ethanol solution to give 11 g of white solid product in 75.3% yield. The melting point of the product was 51.7-52.1 °C (ethanol), which is consistent with the values reported in the literature (52.0-52.9 °C) [J.O.C., 1955, 20, 1729-1731]. | [References]
[1] Arjunan, V. , et al. "A comparative study on vibrational, conformational and electronic structure of 2-chloro-4-methyl-3-nitropyridine and 2-chloro-6-methylpyridine." Spectrochimica Acta Part A Molecular & Biomolecular Spectroscopy 92.none(2012):305-317.
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