CAS No.23821-37-6,3-OXO-3-PYRIDIN-4-YL-PROPIONITRILE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	23821-37-6
Name:	3-OXO-3-PYRIDIN-4-YL-PROPIONITRILE
Article Data:	17

Formula:	C₈H₆N₂O
Molecular Weight:	146.15
Synonyms:	4-Pyridinepropionitrile,beta-oxo- (7CI,8CI);4-Pyridinepropanenitrile,beta-oxo-;3-Oxo-3-(pyridin-4-yl)propionitrile;4-(2-Cyanoacetyl)pyridine;
Density:	1.177 g/cm³
Boiling Point:	335.3 °C at 760 mmHg
Flash Point:	156.6 °C
Hazard Symbols:	T
Risk Codes:	22-37/38-41
Safety:	26-39
PSA:	53.75000
LogP:	1.17798

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Specification

The 3-Oxo-3-(4-pyridinyl)propanenitrile, with the CAS registry number 23821-37-6, is also known as 4-Pyridinepropanenitrile,beta-oxo-. It belongs to the product categories of Pyridines; API intermediates. This chemical's molecular formula is C₈H₆N₂O and molecular weight is 146.15. What's more, its systematic name is 3-oxo-3-pyridin-4-ylpropanenitrile.

Physical properties of 3-Oxo-3-(4-pyridinyl)propanenitrile are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 11.04; (5)ACD/KOC (pH 7.4): 1.37; (6)#H bond acceptors: 3; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 53.75 Å²; (10)Index of Refraction: 1.539; (11)Molar Refractivity: 38.91 cm³; (12)Molar Volume: 124 cm³; (13)Surface Tension: 52.9 dyne/cm; (14)Density: 1.177 g/cm³; (15)Flash Point: 156.6 °C; (16)Enthalpy of Vaporization: 57.83 kJ/mol; (17)Boiling Point: 335.3 °C at 760 mmHg; (18)Vapour Pressure: 0.000121 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CC#N)c1ccncc1
(2)InChI: InChI=1S/C8H6N2O/c9-4-1-8(11)7-2-5-10-6-3-7/h2-3,5-6H,1H2
(3)InChIKey: PPBAZOANEQPCKG-UHFFFAOYSA-N