4-FLUORO-3-NITROBENZONITRILE

The CAS register number of 3-Nitro-4-fluorobenzonitrile is 1009-35-4. It also can be called as Benzonitrile,4-fluoro-3-nitro- and the IUPAC name about this chemical is 4-fluoro-3-nitrobenzonitrile. It belongs to the following product categories, such as blocks, FluoroCompounds, NitroCompounds, Aromatic Nitriles, Aromatics Compounds, Aromatics and so on.

Physical properties about 3-Nitro-4-fluorobenzonitrile are: (1)ACD/LogP: 0.90; (2)ACD/LogD (pH 5.5): 0.9; (3)ACD/LogD (pH 7.4): 0.9; (4)ACD/BCF (pH 5.5): 2.85; (5)ACD/BCF (pH 7.4): 2.85; (6)ACD/KOC (pH 5.5): 73.71; (7)ACD/KOC (pH 7.4): 73.71; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 69.61Ų; (11)Index of Refraction: 1.553; (12)Molar Refractivity: 37.46 cm³; (13)Molar Volume: 117 cm³; (14)Polarizability: 14.85x10^-24cm³; (15)Surface Tension: 54 dyne/cm; (16)Enthalpy of Vaporization: 51.61 kJ/mol; (17)Boiling Point: 277.6 °C at 760 mmHg; (18)Vapour Pressure: 0.00449 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-chloro-3-nitro-benzonitrile. This reaction will need reagent KF, PEG 5090 and solvent dimethylsulfoxide. The reaction time is 13 hour(s) with reaction temperature of 90 ℃. The yield is about 78%.

Uses of 3-Nitro-4-fluorobenzonitrile: it can be used to produce 3-Nitro-4-fluorobenzonitrile with phenylboronic acid at temperature of 80 ℃. This reaction is a kind of Suzuki coupling. It will need reagent Pd(PPh₃)₄, Cs₂CO₃ and solvent dimethylformamide. The yield is about 64%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(C#N)ccc1F
(2)InChI: InChI=1/C7H3FN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
(3)InChIKey: LKOWKPGBAZVHOF-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C7H3FN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
(5)Std. InChIKey: LKOWKPGBAZVHOF-UHFFFAOYSA-N