3-(2-Fluorophenyl)-3-oxopropionitrile

The IUPAC name of 2-Fluorobenzoylacetonitrile is 3-(2-fluorophenyl)-3-oxopropanenitrile. With the CAS registry number 31915-26-1, it is also named as Benzenepropanenitrile, 2-fluoro-β-oxo-. The product's categories are Multisubstituted Benzene; Aromatics Compounds; Aromatics. Besides, it is yellow solid. In addition, its molecular formula is C₉H₆FNO and molecular weight is 163.15.

The other characteristics of this product can be summarized as: (1)#H bond acceptors: 2; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 2; (4)XLogP3-AA: 1.6; (5)Rotatable Bond Count: 2; (6)Tautomer Count: 2; (7)Exact Mass: 163.043342; (8)MonoIsotopic Mass: 163.043342; (9)Topological Polar Surface Area: 40.9; (10)Heavy Atom Count: 12; (11)Complexity: 218; (12)Polar Surface Area: 40.86 Å²; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 40.82 cm³; (15)Molar Volume: 135 cm³; (16)Polarizability: 16.18×10^-24cm³; (17)Surface Tension: 43.9 dyne/cm; (18)Density: 1.207 g/cm³; (19)Flash Point: 133.6 °C; (20)Melting Point: 60-62 °C; (21)Enthalpy of Vaporization: 53.72 kJ/mol; (22)Boiling Point: 297.3 °C at 760 mmHg; (23)Vapour Pressure: 0.00136 mmHg at 25 °C.

Preparation of 2-Fluorobenzoylacetonitrile: this chemical can be prepared by o-Fluorbenzoacetodinitril.



This reaction needs conc. aq. HCl. The yield is 92 %.

Uses of 2-Fluorobenzoylacetonitrile: it can react with [1,4]Dithiane-2,5-diol to get (2-Amino-thiophen-3-yl)-(2-fluoro-phenyl)-methanone.



This reaction needs Et₃N and Ethanol at temperature of 50 °C for 15 hours. The yield is 58 %.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c1ccccc1F)CC#N
(2)InChI: InChI=1/C9H6FNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2
(3)InChIKey: WNDLOBWBYQHDQY-UHFFFAOYAA