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3-Cyano-6-(2-thienyl)-4-trifluoromethyl-2(1H)-pyridone (22123-11-1)

Identification
Name:3-Cyano-6-(2-thienyl)-4-trifluoromethyl-2(1H)-pyridone
Synonyms:2-Hydroxy-6-thien-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile;2-Oxo-6-thiophen-2-yl-4-trifluoromethyl-1,2-;
CAS:22123-11-1
Molecular Formula: C11H5F3N2OS
Molecular Weight: 270.23
InChI: InChI=1/C11H5F3N2OS/c12-11(13,14)7-4-8(9-2-1-3-18-9)16-10(17)6(7)5-15/h1-4H,(H,16,17)
Molecular Structure: (C11H5F3N2OS) 2-Hydroxy-6-thien-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile;2-Oxo-6-thiophen-2-yl-4-trifluorom...
Properties
Transport:3276
Density:1.52 g/cm3
Refractive index:1.574
Specification:

The 3-Cyano-6-(2-thienyl)-4-trifluoromethyl-2(1H)-pyridone, with the cas number 22123-11-1, is also called 2-Oxo-6-thiophen-2-yl-4-trifluoromethyl-1,2-. The systematic name is 2-oxo-6-(thiophen-2-yl)-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile. Its molecular formula is C11H5F3N2OS. It should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.99; (4)ACD/LogD (pH 7.4): 1.13; (5)ACD/BCF (pH 5.5): 18.75; (6)ACD/BCF (pH 7.4): 2.57; (7)ACD/KOC (pH 5.5): 276.53; (8)ACD/KOC (pH 7.4): 37.85; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 72.34 Å2; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 58.47 cm3; (15)Molar Volume: 176.9 cm3; (16)Polarizability: 23.18×10-24cm3; (17)Surface Tension: 49.7 dyne/cm; (18)Enthalpy of Vaporization: 63.96 kJ/mol ; (19)Vapour Pressure: 2.7×10-6 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)C\2=C(/C#N)C(=O)N/C(c1sccc1)=C/2
(2)InChI: InChI=1/C11H5F3N2OS/c12-11(13,14)7-4-8(9-2-1-3-18-9)16-10(17)6(7)5-15/h1-4H,(H,16,17)
(3)InChIKey: UBBGOCKMIMCHLZ-UHFFFAOYAY

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