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CAS No.: | 2739-97-1 |
---|---|
Name: | 2-Pyridylacetonitrile |
Article Data: | 36 |
Molecular Structure: | |
Formula: | C7H6N2 |
Molecular Weight: | 118.138 |
Synonyms: | (2-Pyridinyl)acetonitrile;(Pyridyl-2-yl)acetonitrile;2-(2-Pyridyl)acetonitrile;2-(Cyanomethyl)pyridine; |
EINECS: | 220-364-6 |
Density: | 1.085 g/cm3 |
Melting Point: | 23-25 °C |
Boiling Point: | 232.1 °C at 760 mmHg |
Flash Point: | 93.9 °C |
Solubility: | Miscible with water. |
Appearance: | COLORLESS YELLOW TO ORANGE TO BROWN LIQUID |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
Transport Information: | UN 3276 6.1/PG 3 |
PSA: | 36.68000 |
LogP: | 1.14768 |
α-phenylsulfonylpyridine-2-acetonitrile
pyridine-2-acetonitrile
Conditions | Yield |
---|---|
With zinc In ethanol; acetic acid for 1h; Ambient temperature; | 94% |
Conditions | Yield |
---|---|
With potassium hexamethylsilazane In toluene at 0 - 20℃; | 87% |
sodium cyanide
2-chloromethylpyridine hydrochloride
pyridine-2-acetonitrile
Conditions | Yield |
---|---|
In dimethyl sulfoxide for 2.5h; Heating; | 84% |
In dimethyl sulfoxide at 40℃; for 2.5h; | 84% |
Conditions | Yield |
---|---|
With (dimethoxy)methylsilane; copper diacetate; 1,2-bis-(dicyclohexylphosphino)ethane In tetrahydrofuran at 20℃; for 12h; Sealed tube; | 81% |
With 1,2-dichloro-ethane; sodium chloride; trichlorophosphate |
Conditions | Yield |
---|---|
Stage #1: acetonitrile With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.75h; Metallation; Stage #2: 2-bromo-pyridine In tetrahydrofuran; hexane at -78 - 20℃; for 2.5h; Alkylation; | 69% |
2-bromo-pyridine
4-isoxazoleboronic acid pinacol ester
pyridine-2-acetonitrile
Conditions | Yield |
---|---|
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium fluoride; water In dimethyl sulfoxide at 130℃; for 16h; Domino Suzuki coupling and fragmentation reaction; Inert atmosphere; | 65% |
pyridine N-oxide
A
pyridine
B
2-Pyridone
C
pyridine-2-acetonitrile
D
[2,2]bipyridinyl
E
pyrrole
Conditions | Yield |
---|---|
at 750 - 850℃; under 0.001 - 0.01 Torr; Product distribution; Mechanism; | A 31% B 4% C 6% D 7% E n/a |
Conditions | Yield |
---|---|
With sodium hexamethyldisilazane In tetrahydrofuran; toluene at 0 - 20℃; | 15% |
potassium cyanide
2-chloromethylpyridine hydrochloride
pyridine-2-acetonitrile
Conditions | Yield |
---|---|
With ethanol; potassium iodide |
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The 2-Pyridylacetonitrile, with the CAS registry number 2739-97-1 and EINECS registry number 220-364-6, has the systematic name of pyridin-2-ylacetonitrile. It belongs to the following product categories: Miscellaneous; Pyridines; Pyridine; C7 and C8; Heterocyclic Building Blocks. And the molecular formula of this chemical is C7H6N2.
The physical properties of 2-Pyridylacetonitrile are as following: (1)ACD/LogP: -0.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.05; (4)ACD/LogD (pH 7.4): -0.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22.45; (8)ACD/KOC (pH 7.4): 22.57; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 36.68 Å2; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 33.8 cm3; (15)Molar Volume: 108.8 cm3; (16)Polarizability: 13.4×10-24cm3; (17)Surface Tension: 47.8 dyne/cm; (18)Density: 1.085 g/cm3; (19)Flash Point: 93.9 °C; (20)Enthalpy of Vaporization: 46.87 kJ/mol; (21)Boiling Point: 232.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0602 mmHg at 25°C.
Uses of 2-Pyridylacetonitrile: It can react with ethoxymethylene-malonic acid diethyl ester to produce 1-cyano-4-oxo-4H-quinolizin-3-carboxylic acid ethyl ester. This reaction will need reagent sodium ethoxide, and the solvent ethanol. The reaction time is 45 minutes with temperature of 25°C, and the yield is about 55%
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1ncccc1
(2)InChI: InChI=1/C7H6N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4H2
(3)InChIKey: UKVQBONVSSLJBB-UHFFFAOYAP