3-Fluorobenzoylacetonitrile

The IUPAC name of 3-Fluorobenzoylacetonitrile is 3-(3-fluorophenyl)-3-oxopropanenitrile. With the CAS registry number 21667-61-8, it is also named as Benzenepropanenitrile, 3-fluoro-β-oxo-. In addition, its molecular formula is C₉H₆FNO and molecular weight is 163.15.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.06; (4)ACD/LogD (pH 7.4): 0.65; (5)ACD/BCF (pH 5.5): 3.76; (6)ACD/BCF (pH 7.4): 1.46; (7)ACD/KOC (pH 5.5): 89.35; (8)ACD/KOC (pH 7.4): 34.71; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (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: 137.9 °C; (20)Enthalpy of Vaporization: 54.47 kJ/mol; (21)Boiling Point: 304.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000878 mmHg at 25 °C.

Uses of 3-Fluorobenzoylacetonitrile: it can react with Cyclohexanone to get (2-Amino-4,5,6,7-tetrahydro-benzo[beta]thiophen-3-yl)-(3-fluoro-phenyl)-methanone.



This reaction needs Sulfur and Ethanol at temperature of 50 °C for 4 hours. The yield is 52 %.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c1cc(F)ccc1)CC#N
(2)InChI: InChI=1/C9H6FNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
(3)InChIKey: UNGFCWRGMBVFAS-UHFFFAOYAD