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4548-45-2

Basic Information
CAS No.: 4548-45-2
Name: 2-Chloro-5-nitropyridine
Article Data: 29
Cas Database
Molecular Structure:
Molecular Structure of 4548-45-2 (2-Chloro-5-nitropyridine)
Formula: C5H3ClN2O2
Molecular Weight: 158.544
Synonyms: Pyridine, 2-chloro-5-nitro-;5-20-05-00452 (Beilstein Handbook Reference);Pyridine(2-Chloro-5-nitropyridine);2-chloro-5-methyl-pyridine;
EINECS: 224-908-3
Density: 1.489 g/cm3
Melting Point: 106 °C
Boiling Point: 256.6 °C at 760 mmHg
Flash Point: 109 °C
Solubility: Solubility in hot methanol. Insoluble in water.
Appearance: white to light yellow crystal
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36-37/39
Transport Information: N/A
PSA: 58.71000
LogP: 2.16640
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Specification

The 2-chloro-5-nitro-pyridine with cas registry number of 4548-45-2 belongs to the categories in compounds of pyridine; blocks; Pyridines; Pyridine; Heterocycles; Pyridines, Pyrimidines, Purines and Pteredines; Pyridine series; Halides; Pyridines derivates; Chloropyridines; Halopyridines; C5Heterocyclic Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Chlorinated heterocyclic series. Its systematic name and IUPAC name are the same which is called 2-chloro-5-nitropyridine. Its EINECS registry number is 224-908-3 with appearance of white to light yellow crystal.

Physical properties about this chemical are: (1)ACD/LogP: 1.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.29; (4)ACD/LogD (pH 7.4): 1.29; (5)ACD/BCF (pH 5.5): 5.65; (6)ACD/BCF (pH 7.4): 5.65; (7)ACD/KOC (pH 5.5): 120.23; (8)ACD/KOC (pH 7.4): 120.23; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.587; (13)Molar Refractivity: 35.78 cm3; (14)Molar Volume: 106.4 cm3; (15)Surface Tension: 57.2 dyne/cm; (16)Density: 1.489 g/cm3; (17)Flash Point: 109 °C; (18)Enthalpy of Vaporization: 47.42 kJ/mol; (19)Boiling Point: 256.6 °C at 760 mmHg; (20)Vapour Pressure: 0.0245 mmHg at 25°C.

Preparation of 2-chloro-5-nitro-pyridine: it can be made by 5-nitro-pyridin-2-ol using reagents PCl5 and POCl3 under reaction temperature 110 ℃. The reaction time is 3 hours with tield of 89.1%.

Uses of 2-chloro-5-nitro-pyridine: this chemical can react with morpholine to give 4-(5-nitro-pyridin-2-yl)-morpholine using solvent Methanol under ambient temperature with reaction time 30s. The yield is 90%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. Wear suitable protective clothing, gloves and eye/face protection if you are using it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(ncc1[N+](=O)[O-])Cl;
(2)InChI: InChI=1/C5H3ClN2O2/c6-5-2-1-4(3-7-5)8(9)10/h1-3H;
(3)InChIKey: BAZVFQBTJPBRTJ-UHFFFAOYAH

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 500mg/kg (500mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 61, 1954.

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