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59718-85-3

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Basic Information
CAS No.: 59718-85-3
Name: 3-(3-METHYLPYRIDIN-2-YL)-3-OXOPROPANENITRILE
Molecular Structure:
Molecular Structure of 59718-85-3 (3-(3-METHYLPYRIDIN-2-YL)-3-OXOPROPANENITRILE)
Formula: C9H8N2O
Molecular Weight: 160.175
Synonyms: 3-(3-Methyl-2-pyridyl)-3-oxo-propanenitrile;
Density: 1.141 g/cm3
Boiling Point: 328.021 °C at 760 mmHg
Flash Point: 152.182 °C
PSA: 53.75000
LogP: 1.48638
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Specification

The 2-Pyridinepropanenitrile,3-methyl-β-oxo- is an organic compound with the formula C9H8N2O. The systematic name of this chemical is 3-(3-Methyl-2-pyridyl)-3-oxo-propanenitrile. The CAS registry number of this chemical is 59718-85-3. Besides, its molecular weight is 160.1726.

The physical properties of 2-Pyridinepropanenitrile,3-methyl-β-oxo- are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 14.069; (4)ACD/KOC (pH 7.4): 1; (5)#H bond acceptors: 3; (6)#Freely Rotating Bonds: 2; (7)Polar Surface Area: 53.75 Å2; (8)Index of Refraction: 1.536; (9)Molar Refractivity: 43.743 cm3; (10)Molar Volume: 140.353 cm3; (11)Polarizability: 17.341×10-24 cm3; (12)Surface Tension: 49.524 dyne/cm; (13)Density: 1.141 g/cm3; (14)Flash Point: 152.182 °C; (15)Enthalpy of Vaporization: 57.037 kJ/mol; (16)Boiling Point: 328.021 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cccnc1C(=O)CC#N
(2)InChI: InChI=1/C9H8N2O/c1-7-3-2-6-11-9(7)8(12)4-5-10/h2-3,6H,4H2,1H3
(3)InChIKey: WFPWYSFNRMIWAJ-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C9H8N2O/c1-7-3-2-6-11-9(7)8(12)4-5-10/h2-3,6H,4H2,1H3
(5)Std. InChIKey: WFPWYSFNRMIWAJ-UHFFFAOYSA-N