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765298-04-2

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Basic Information
CAS No.: 765298-04-2
Name: 3-Pyridineacetonitrile, 6-(trifluoromethyl)-
Article Data: 9
Molecular Structure:
Molecular Structure of 765298-04-2 (3-Pyridineacetonitrile, 6-(trifluoromethyl)-)
Formula: C8H5F3N2
Molecular Weight: 186.136
Synonyms: [6-(Trifluoromethyl)pyridin-3-yl]acetonitrile;
Density: 1.307 g/cm3
Boiling Point: 243.6 °C at 760 mmHg
Flash Point: 101.1 °C
PSA: 36.68000
LogP: 2.16648
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Specification

The 3-Pyridineacetonitrile, 6-(trifluoromethyl)-, with the CAS registry number 765298-04-2, is also known as [6-(Trifluoromethyl)pyridin-3-yl]acetonitrile. This chemical's molecular formula is C8H5F3N2 and molecular weight is 186.13. What's more, its systematic name is called 2-[6-(Trifluoromethyl)-3-pyridyl]acetonitrile.

Physical properties about 3-Pyridineacetonitrile, 6-(trifluoromethyl)- are: (1)ACD/LogP: 0.53; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.53; (4)ACD/LogD (pH 7.4): 0.53; (5)ACD/BCF (pH 5.5): 1.48; (6)ACD/BCF (pH 7.4): 1.48; (7)ACD/KOC (pH 5.5): 46.19; (8)ACD/KOC (pH 7.4): 46.19; (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: 1.457; (14)Molar Refractivity: 38.78 cm3; (15)Molar Volume: 142.3 cm3; (16)Polarizability: 15.37×10-24 cm3; (17)Surface Tension: 33.8 dyne/cm; (18)Density: 1.307 g/cm3; (19)Flash Point: 101.1 °C; (20)Enthalpy of Vaporization: 48.07 kJ/mol; (21)Boiling Point: 243.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0317 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: c1cc(ncc1CC#N)C(F)(F)F
(2) InChI: InChI=1/C8H5F3N2/c9-8(10,11)7-2-1-6(3-4-12)5-13-7/h1-2,5H,3H2
(3) InChIKey: MUURVYOEMFYHRI-UHFFFAOYAG