2-Fluoro-5-nitrobenzonitrile

The Benzonitrile,2-fluoro-5-nitro- with the CAS number 17417-09-3 is also called 3-Cyano-4-fluoronitrobenzene. Both the systematic name and IUPAC name are 2-fluoro-5-nitrobenzonitrile. Its molecular formula is C₇H₃FN₂O₂. This chemical belongs to the following product categories: (1)Blocks; (2)Carboxes; (3)Fluoro Compounds; (4)Nitro Compounds; (5)Aromatic Nitriles; (6)Miscellaneous; (7)Benzenes; (8)C6 to C7; (9)Cyanides/Nitriles; (10)Nitrogen Compounds.

The properties of the Benzonitrile,2-fluoro-5-nitro- are: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.82; (4)ACD/LogD (pH 7.4): 0.82; (5)ACD/BCF (pH 5.5): 2.48; (6)ACD/BCF (pH 7.4): 2.48; (7)ACD/KOC (pH 5.5): 66.68; (8)ACD/KOC (pH 7.4): 66.68; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.61Ų; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 37.46 cm³; (15)Molar Volume: 117 cm³; (16)Polarizability: 14.85×10^-24cm³; (17)Surface Tension: 54 dyne/cm; (18)Enthalpy of Vaporization: 49.83 kJ/mol; (19)Vapour Pressure: 0.0121 mmHg at 25°C.

Preparation: This chemical can be prepared by 2-chloro-5-nitro-benzonitrile. This reaction needs reagent KF, PEG 5090 and solvent dimethylsulfoxide at temperature of 80 °C. The reaction time is 13 hours. The yield is 84%.

Uses: This chemical can react with 2-methyl-cyclopentane-1,3-dione to prepare 2-(2-methyl-3-oxo-cyclopent-1-enyloxy)-5-nitro-benzonitrile. This reaction needs reagent aq. KOH, Bu₄NBr and solvent CH₂Cl₂ at temperature of 38 °C. The reaction time is 8.0 hours. The yield is 78%.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cc(ccc1F)[N+]([O-])=O
(2)InChI: InChI=1/C7H3FN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H
(3)InChIKey: YLACBMHBZVYOAP-UHFFFAOYAC