3-(2',6'-DIFLUOROPHENYL)-3-OXOPROPANENITRILE

The Benzenepropanenitrile, 2,6-difluoro-β-oxo-, with the CAS registry number 40017-76-3, is also known as 2,6-Difluorobenzoylacetonitrile. This chemical's molecular formula is C₉H₅F₂NO and molecular weight is 181.14. What's more, its systematic name is 3-(2,6-difluorophenyl)-3-oxopropanenitrile.

Physical properties of Benzenepropanenitrile, 2,6-difluoro-β-oxo- are: (1)ACD/LogP: 0.27; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.75; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 0; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 40.86 Å²; (11)Index of Refraction: 1.497; (12)Molar Refractivity: 40.81 cm³; (13)Molar Volume: 139.2 cm³; (14)Polarizability: 16.18×10^-24cm³; (15)Surface Tension: 42.1 dyne/cm; (16)Density: 1.3 g/cm³; (17)Flash Point: 129.2 °C; (18)Enthalpy of Vaporization: 52.93 kJ/mol; (19)Boiling Point: 289.9 °C at 760 mmHg; (20)Vapour Pressure: 0.00213 mmHg at 25°C.

Preparation of Benzenepropanenitrile, 2,6-difluoro-β-oxo-: this chemical can be prepared by hydrocyanic acid; potassium salt and 2-bromo-1-(2,6-difluoro-phenyl)-ethanone. This reaction will need solvent aq. ethanol with the reaction time of 1.5 hours. The yield is about 70%.

Uses of Benzenepropanenitrile, 2,6-difluoro-β-oxo-: it can be used to produce (2-amino-thiophen-3-yl)-(2,6-difluoro-phenyl)-methanone at the temperature of 50 °C. It will need reagent Et₃N and solvent dimethylformamide with the reaction time of 20 hours. The yield is about 56%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CC#N)c1c(F)cccc1F
(2)InChI: InChI=1/C9H5F2NO/c10-6-2-1-3-7(11)9(6)8(13)4-5-12/h1-3H,4H2
(3)InChIKey: UFGUAZITUTVDOC-UHFFFAOYAH