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Cas Database

Name	alpha-Phenyl-2-pyridineacetonitrile	EINECS	225-677-1
CAS No.	5005-36-7	Density	1.124 g/cm³
PSA	36.68000	LogP	2.73708
Solubility	N/A	Melting Point	83-85 °C
Formula	C₁₃H₁₀N₂	Boiling Point	322.3 °C at 760 mmHg
Molecular Weight	194.236	Flash Point	115.2 °C
Transport Information	N/A	Appearance	Off-White Crystalline Solid
Safety	26-36	Risk Codes	36/37/38
Molecular Structure		Hazard Symbols	Xi
Synonyms	2-Phenyl-2-(2-pyridyl)acetonitrile;2-Pyridylphenylacetonitrile;NSC 16276;Phenyl(pyridin-2-yl)acetonitrile;a-Phenyl-a-(2-pyridyl)acetonitrile;	Article Data	37

alpha-Phenyl-2-pyridineacetonitrile Synthetic route

: 2739-97-1
pyridine-2-acetonitrile

: 108-86-1
bromobenzene

: 5005-36-7
phenyl-pyridin-2-yl-acetonitrile

Conditions

Conditions	Yield
With potassium tert-butylate; palladium diacetate; nixantphos In 1,4-dioxane at 60℃; for 10h; Inert atmosphere; Sealed tube;	97%

: 109-09-1
2-chloropyridine

: 140-29-4
phenylacetonitrile

: 5005-36-7
phenyl-pyridin-2-yl-acetonitrile

Conditions

Conditions	Yield
With sodium amide In toluene at 0 - 30℃; for 17h;	90%
With sodium amide In toluene at 20℃; for 2h; Reagent/catalyst; Solvent; Inert atmosphere;	84.2%
With potassium tert-butylate In 1-methyl-pyrrolidin-2-one at 110℃; for 0.0166667h; microwave irradiation;	68%

: 109-09-1
2-chloropyridine

: 140-29-4
phenylacetonitrile

: sodium amide

: 5005-36-7
phenyl-pyridin-2-yl-acetonitrile

Conditions

Conditions	Yield
In ethyl acetate; toluene	90%
In ethyl acetate; toluene	90%
In ethyl acetate; toluene	90%

: 109-04-6
2-bromo-pyridine

: 140-29-4
phenylacetonitrile

: 5005-36-7
phenyl-pyridin-2-yl-acetonitrile

Conditions

Conditions	Yield
With potassium tert-butylate In 1-methyl-pyrrolidin-2-one at 110℃; for 0.0166667h; microwave irradiation;	73%
With potassium hydroxide In dimethyl sulfoxide at 50℃; for 14h;	60.4%
With potassium tert-butylate; Aliquat 336 at 85℃; for 1h;	52%

: 5029-67-4
2-iodopyridine

: 140-29-4
phenylacetonitrile

: 5005-36-7
phenyl-pyridin-2-yl-acetonitrile

Conditions

Conditions	Yield
With potassium tert-butylate In 1-methyl-pyrrolidin-2-one at 110℃; for 0.0166667h; microwave irradiation;	68%

: 372-48-5
2-fluoropyridine

: 140-29-4
phenylacetonitrile

: 5005-36-7
phenyl-pyridin-2-yl-acetonitrile

Conditions

Conditions	Yield
With potassium tert-butylate In 1-methyl-pyrrolidin-2-one at 110℃; for 0.0166667h; microwave irradiation;	67%

: 1628-89-3
2-methoxypyridine

: 140-29-4
phenylacetonitrile

: 5005-36-7
phenyl-pyridin-2-yl-acetonitrile

Conditions

Conditions	Yield
With sodium hydride In tetrahydrofuran Product distribution; Heating; var. methoxy-N-heteroaromatics;	39%
With sodium hydride 1.) THF, reflux, 30 min, 2.) reflux; Yield given. Multistep reaction;

: 626-05-1
2,6-Dibromopyridine

: 140-29-4
phenylacetonitrile

A: 5005-36-7
phenyl-pyridin-2-yl-acetonitrile

B: 84960-28-1
2-bromo-6-(α-cyanobenzyl)pyridine

C: 112170-37-3
2,6-bis(α-cyanobenzyl)pyridine

Conditions

Conditions	Yield
With potassium amide In ammonia for 0.25h; Irradiation;	A n/a B 34% C 36%

: 109-04-6
2-bromo-pyridine

: 140-29-4
phenylacetonitrile

A: 91-02-1
phenyl(pyridin-2-yl)methanone

B: 5005-36-7
phenyl-pyridin-2-yl-acetonitrile

Conditions

Conditions	Yield
With ammonia; potassium; ferric nitrate 1.) 30 min, 2.) ether, irradiated 1.5h; Yield given. Multistep reaction. Yields of byproduct given;
With ammonia; potassium; ferric nitrate 1.) 30 min, 2.)ether, irradiating 1.5h; Yield given. Multistep reaction. Yields of byproduct given;

: 2-(1-Cyano-2-dimethylammonio-1-phenylethyl)-1-dimethylaminomethylpyridinium-dichlorid

A: 5005-36-7
phenyl-pyridin-2-yl-acetonitrile

B: 30354-18-8
N,N-dimethyl(methylene)ammonium chloride

C: 3-Dimethylamino-2-phenyl-2-pyridin-2-yl-propionitrile; hydrochloride

D: 2-(Cyano-phenyl-methyl)-1-dimethylaminomethyl-pyridinium; chloride

Conditions

Conditions	Yield
Product distribution;

alpha-Phenyl-2-pyridineacetonitrile Chemical Properties

Molecular structure of alpha-Phenylpyridine-2-acetonitrile (CAS NO.5005-36-7) is:

Product Name: alpha-Phenylpyridine-2-acetonitrile
CAS Registry Number: 5005-36-7
IUPAC Name: 2-phenyl-2-pyridin-2-ylacetonitrile
Molecular Weight: 194.2319 [g/mol]
Molecular Formula: C₁₃H₁₀N₂
XLogP3: 2.1
H-Bond Donor: 0
H-Bond Acceptor: 2
EINECS: 225-677-1
Melting Point: 83-85 °C
Index of Refraction: 1.589
Molar Refractivity: 58.2 cm³
Molar Volume: 172.6 cm³
Surface Tension: 49.9 dyne/cm
Density: 1.124 g/cm³
Flash Point: 115.2 °C
Enthalpy of Vaporization: 56.41 kJ/mol
Boiling Point: 322.3 °C at 760 mmHg
Vapour Pressure: 0.000283 mmHg at 25°C
Product Categories: Aromatics Compounds;Aromatics;Heterocycles;Intermediates & Fine Chemicals;Metabolites & Impurities;Pharmaceuticals

alpha-Phenyl-2-pyridineacetonitrile Uses

alpha-Phenylpyridine-2-acetonitrile (CAS NO.5005-36-7) can be used to make the major metabolite of Antigastrin, a-Phenyl-a-(2-pyridyl)thioacetamide (SC 15396) and other thioamides .

alpha-Phenyl-2-pyridineacetonitrile Safety Profile

Safty information about alpha-Phenylpyridine-2-acetonitrile (CAS NO.5005-36-7) is:
Hazard Codes: Irritant Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.

alpha-Phenyl-2-pyridineacetonitrile Specification

alpha-Phenylpyridine-2-acetonitrile , its cas register number is 5005-36-7. It also can be called 2-Pyridineacetonitrile,a-phenyl- ; phenyl(pyridin-2-yl)acetonitrile ; 2-Phenyl-2-pyridylacetonitrile .It is a off-white crystalline solid.

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