2,4-DINITRO-5-FLUOROTOLUENE

The Benzene, 1-fluoro-5-methyl-2, 4-dinitro-, with the CAS registry number of 349-01-9, is also known as 2, 4-Dinitro-5-fluorotoluene and 5-Fluoro-2, 4-dinitrotoluene. It belongs to the product category of Halogen Toluene. This chemical's molecular formula is C₇H₅FN₂O₄ and molecular weight is 200.12. What's more, its systematic name is called 1-Fluoro-5-methyl-2, 4-dinitrobenzene.

Physical properties about Benzene, 1-fluoro-5-methyl-2, 4-dinitro- are: (1)ACD/LogP: 1.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.62; (4)ACD/LogD (pH 7.4): 1.62; (5)ACD/BCF (pH 5.5): 9.99; (6)ACD/BCF (pH 7.4): 9.99; (7)ACD/KOC (pH 5.5): 180.81; (8)ACD/KOC (pH 7.4): 180.81; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 91.64 Å²; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 44.16 cm³; (15)Molar Volume: 133.6 cm³; (16)Polarizability: 17.5×10^-24 cm³; (17)Surface Tension: 54.5 dyne/cm; (18)Density: 1.497 g/cm³; (19)Flash Point: 146.8 °C; (20)Enthalpy of Vaporization: 53.83 kJ/mol; (21)Boiling Point: 319 °C at 760 mmHg; (22)Vapour Pressure: 0.000649 mmHg at 25 °C; (23)Melting Point: 82 °C.

Preparation: this chemical is prepared by 1-Fluoro-3-methyl-benzene. This reaction needs reagents Nitric acid (d=1.42) and conc. Sulphuric acid. This reaction needs two steps, the reaction conditions are 1.) not over 35 °C; 2.) room temp., 30 min. The yield is about 81 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 5-Fluoro-2, 4-dinitro-benzoic acid. This reaction needs reagents conc. Sulphuric acid and Anhydrous chromic acid. Meanwhile, it needs solvent H₂O. This reaction needs two steps, the reaction conditions are 1.) 20 min, -6 °C - 0 °C; 2.) room temp., 3.5 h. The yield is about 53 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is harmful by inhalation, in contact with skin and if swallowed. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1cc(c(cc1F)C)[N+]([O-])=O
(2) InChI: InChI=1/C7H5FN2O4/c1-4-2-5(8)7(10(13)14)3-6(4)9(11)12/h2-3H,1H3
(3) InChIKey: CMIMRMOSIVTUAA-UHFFFAOYAM