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5-Nitro-2-pyridineacetonitrile
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Name

5-Nitro-2-pyridineacetonitrile

 EINECS N/A
CAS No. 123846-66-2 Density 1.352 g/cm3
PSA 82.50000 LogP 1.57908
Solubility N/A Melting Point 66.0-66.5 °C
Formula C7H5N3O2 Boiling Point 342.237 °C at 760 mmHg
Molecular Weight 163.136 Flash Point 160.78 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 123846-66-2 (5-Nitro-2-pyridineacetonitrile) Hazard Symbols N/A
Synonyms

2-(5-Nitropyridin-2-yl)acetonitrile;2-(5-nitropyridin-2-yl)acetonitrile;2-(5-Nitro-2-pyridinyl)acetonitrile;

Article Data 7

5-Nitro-2-pyridineacetonitrile Synthetic route

914223-27-1

tert-butyl 2-cyano-2-(5-nitropyridin-2-yl)acetate

123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

Conditions
ConditionsYield
With toluene-4-sulfonic acid In toluene for 2h; Reflux;76.3%
With hydrogenchloride In ethanol at 80℃; for 4h;42%
With toluene-4-sulfonic acid In toluene for 2h; Heating; Yield given;
With toluene-4-sulfonic acid In toluene for 2h; Heating;4.95 g
With hydrogenchloride In ethanol at 80℃; for 4h;
4548-45-2

2-chloro-5-nitropyridine

1116-98-9

cyanoacetic acid tert-butyl ester

123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

Conditions
ConditionsYield
Stage #1: 2-chloro-5-nitropyridine; cyanoacetic acid tert-butyl ester With potassium carbonate In tetrahydrofuran at 20℃; for 20h; Molecular sieve; Heating / reflux;
Stage #2: With toluene-4-sulfonic acid In toluene at 20℃; for 18h; Heating / reflux;		66%
5418-51-9

5-nitro-2-hydroxypyridine

123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 66 percent / POCl3; PCl5 / 3 h / 110 °C
2: K2CO3 / tetrahydrofuran / 24 h / Heating
3: 4.95 g / p-TsOH / toluene / 2 h / Heating
View Scheme
4214-76-0

5-nitro-pyridin-2-ylamine

123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 77 percent / aq. H2SO4; NaNO2 / 0 - 20 °C
2: 66 percent / POCl3; PCl5 / 3 h / 110 °C
3: K2CO3 / tetrahydrofuran / 24 h / Heating
4: 4.95 g / p-TsOH / toluene / 2 h / Heating
View Scheme
4548-45-2

2-chloro-5-nitropyridine

123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: K2CO3 / tetrahydrofuran / 24 h / Heating
2: 4.95 g / p-TsOH / toluene / 2 h / Heating
View Scheme
Multi-step reaction with 2 steps
1: potassium carbonate / tetrahydrofuran / 20 °C / Reflux
2: hydrogenchloride / ethanol / 4 h / 80 °C
View Scheme
Multi-step reaction with 2 steps
1: potassium carbonate / tetrahydrofuran / 70 °C
2: toluene-4-sulfonic acid / toluene / 2 h / Reflux
View Scheme
Multi-step reaction with 2 steps
1: potassium carbonate / tetrahydrofuran / 20 °C / Reflux
2: hydrogenchloride / ethanol / 4 h / 80 °C
View Scheme
4548-45-2

2-chloro-5-nitropyridine

potassium-salt of/the/ 4-acetylamino-benzenesulfinic acid

potassium-salt of/the/ 4-acetylamino-benzenesulfinic acid

123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: K2CO3 / tetrahydrofuran / 24 h / Heating
2: TsOH / toluene / 2 h / Heating
View Scheme
123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

100-10-7

4-dimethylamino-benzaldehyde

(Z)-3-(4-Dimethylamino-phenyl)-2-(5-nitro-pyridin-2-yl)-acrylonitrile

Conditions
ConditionsYield
With piperidine; acetic acid In toluene Heating;90%
123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

74-88-4

methyl iodide

1256633-31-4

2-methyl-2-(5-nitropyridin-2-yl)-propanenitrile

Conditions
ConditionsYield
Stage #1: 2-(5-nitropyridin-2-yl)acetonitrile With sodium hydride In N,N-dimethyl-formamide at -15 - -10℃; for 1h;
Stage #2: methyl iodide In N,N-dimethyl-formamide at -15 - 25℃;		83%
With potassium carbonate In acetonitrile at 20 - 40℃;48%
Stage #1: 2-(5-nitropyridin-2-yl)acetonitrile With sodium hydride In tetrahydrofuran at 0℃; for 0.5h;
Stage #2: methyl iodide In tetrahydrofuran at 20℃; for 24h;
Stage #1: 2-(5-nitropyridin-2-yl)acetonitrile With sodium hydride In tetrahydrofuran at 0℃; for 0.5h;
Stage #2: methyl iodide In tetrahydrofuran at 0 - 20℃; for 24h;
123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

883993-15-5

2-(5-amino-2-pyridyl)acetonitrile

Conditions
ConditionsYield
With palladium 10% on activated carbon; hydrogen In tetrahydrofuran at 20℃; under 7500.75 Torr; for 2h;82.8%
With hydrogenchloride; tin(ll) chloride In ethanol; water at 0 - 20℃; for 2h;74%
123846-66-2

2-(5-nitropyridin-2-yl)acetonitrile

105-07-7

4-cyanobenzaldehyde

4-[(Z)-2-Cyano-2-(5-nitro-pyridin-2-yl)-vinyl]-benzonitrile

Conditions
ConditionsYield
With piperidine; acetic acid In toluene Heating;71%

5-Nitro-2-pyridineacetonitrile Specification

The 5-Nitro-2-pyridineacetonitrile with cas registry number of 123846-66-2,  has the systematic name of (5-nitropyridin-2-yl)acetonitrile. And it is also named 2-pyridineacetonitrile, 5-nitro-.

Physical properties about this chemical are: (1)ACD/LogP: -0.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 18; (8)ACD/KOC (pH 7.4): 18; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 82.5 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 40.352 cm3; (15)Molar Volume: 120.699 cm3; (16)Polarizability: 15.997×10-24cm3; (17)Surface Tension: 64.306 dyne/cm; (18)Enthalpy of Vaporization: 58.597 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: N#CCc1ccc(cn1)[N+]([O-])=O;
(2)InChI: InChI=1/C7H5N3O2/c8-4-3-6-1-2-7(5-9-6)10(11)12/h1-2,5H,3H2;
(3)InChIKey: PHCKNSBYAFTJKZ-UHFFFAOYAF;
(4)Std. InChI: InChI=1S/C7H5N3O2/c8-4-3-6-1-2-7(5-9-6)10(11)12/h1-2,5H,3H2;
(5)Std. InChIKey: PHCKNSBYAFTJKZ-UHFFFAOYSA-N

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