3-NITROPHENACYL THIOCYANATE

The Thiocyanic acid,2-(3-nitrophenyl)-2-oxoethyl ester, with CAS registry number 6097-22-9, has the systematic name of 2-(3-nitrophenyl)-2-oxoethyl thiocyanate. Besides this, it is also called 3-Nitrophenacyl thiocyanate. And the chemical formula of this chemical is C₉H₆N₂O₃S.

Physical properties of Thiocyanic acid,2-(3-nitrophenyl)-2-oxoethyl ester: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 12.35; (6)ACD/BCF (pH 7.4): 12.35; (7)ACD/KOC (pH 5.5): 210.42; (8)ACD/KOC (pH 7.4): 210.42; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 111.98 Å²; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 55.36 cm³; (15)Molar Volume: 156.6 cm³; (16)Polarizability: 21.95×10^-24cm³; (17)Surface Tension: 66 dyne/cm; (18)Density: 1.418 g/cm³; (19)Flash Point: 182.1 °C; (20)Enthalpy of Vaporization: 62.52 kJ/mol; (21)Boiling Point: 377.5 °C at 760 mmHg; (22)Vapour Pressure: 6.73E-06 mmHg at 25°C.

Uses of Thiocyanic acid,2-(3-nitrophenyl)-2-oxoethyl ester: it can be used to produce 1-(3-nitro-phenyl)-2-(phenyl-hydrazono)-2-thiocyanato-ethanone. This reaction will need reagent sodium acmute and solvent dimethylformamide, ethanol. The yield is about 66%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(C(=O)CSC#N)ccc1
(2)InChI: InChI=1/C9H6N2O3S/c10-6-15-5-9(12)7-2-1-3-8(4-7)11(13)14/h1-4H,5H2
(3)InChIKey: ABKJWLHODKUEJA-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C9H6N2O3S/c10-6-15-5-9(12)7-2-1-3-8(4-7)11(13)14/h1-4H,5H2
(5)Std. InChIKey: ABKJWLHODKUEJA-UHFFFAOYSA-N