2-METHYL-3,5-DINITRO-BENZOIC ACID METHYL ESTER

The CAS register number of Benzoic acid,2-methyl-3,5-dinitro-, methyl ester is 52090-24-1. It also can be called as 2-Methyl-3,5-dinitro-benzoic acid methyl ester and the systematic name about this chemical is methyl 2-methyl-3,5-dinitrobenzoate. The molecular formula about this chemical is C₉H₈N₂O₆ and the molecular weight is 240.17. It belongs to the following product categories which include Acids and Derivatives.

Physical properties about Benzoic acid,2-methyl-3,5-dinitro-, methyl ester are: (1)ACD/LogP: 1.84; (2)#H bond acceptors: 8; (3)#Freely Rotating Bonds: 4; (4)Polar Surface Area: 117.94 Å²; (5)Index of Refraction: 1.583; (6)Molar Refractivity: 55.94 cm³; (7)Molar Volume: 167.2 cm³; (8)Polarizability: 22.17x10^-24cm³; (9)Surface Tension: 57.5 dyne/cm; (10)Density: 1.435 g/cm³; (11)Flash Point: 171.9 °C; (12)Enthalpy of Vaporization: 61.37 kJ/mol; (13)Boiling Point: 367.2 °C at 760 mmHg; (14)Vapour Pressure: 1.39E-05 mmHg at 25 °C.

Uses of Benzoic acid,2-methyl-3,5-dinitro-, methyl ester: it can be used to produce methyl 3-nitro-5-amino-o-toluate. This reaction will need reagent of HCO₂NHEt₃ and solvent of acetonitrile. This reaction needs heating. This reaction needs catalytic agent of 5percent Pd/C. The yield is about 60%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(cc(C(=O)OC)c1C)[N+]([O-])=O
(2)InChI: InChI=1/C9H8N2O6/c1-5-7(9(12)17-2)3-6(10(13)14)4-8(5)11(15)16/h3-4H,1-2H3;
(3)InChIKey: ISOMVMHVOAAAJX-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C9H8N2O6/c1-5-7(9(12)17-2)3-6(10(13)14)4-8(5)11(15)16/h3-4H,1-2H3
(5)Std. InChIKey: ISOMVMHVOAAAJX-UHFFFAOYSA-N