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CAS No.: | 52090-24-1 |
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Name: | 2-METHYL-3,5-DINITRO-BENZOIC ACID METHYL ESTER |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C9H8N2O6 |
Molecular Weight: | 240.172 |
Synonyms: | Methyl3,5-dinitro-ortho-toluate;Methyl 2-Methyl-3,5-dinitro-benzoate;2-Methyl-3,5-dinitro-benzoic acid methyl ester; |
Density: | 1.435 g/cm3 |
Boiling Point: | 367.2 °C at 760 mmHg |
Flash Point: | 171.9 °C |
PSA: | 117.94000 |
LogP: | 2.64440 |
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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