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| CAS No.: | 2702-58-1 |
|---|---|
| Name: | Methyl 3,5-dinitrobenzoate |
| Article Data: | 57 |
| Molecular Structure: | |
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| Formula: | C8H6N2O6 |
| Molecular Weight: | 226.145 |
| Synonyms: | 3,5-Dinitrobenzoicacid methyl ester;NSC 7317;Methyl Diphenylacetate;3,5-Dinitrobenzoic acid methyl ester; |
| EINECS: | 220-289-9 |
| Density: | 1.5±0.1 g/cm3 |
| Melting Point: | 107-109 °C |
| Boiling Point: | 357.0±22.0 °C at 760 mmHg |
| Flash Point: | 174.1±24.3 °C |
| Appearance: | pale yellow crystalline powder |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| Safety: | 24/25 |
| PSA: | 117.94000 |
| LogP: | 2.33600 |
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Specification
The Methyl 3,5-dinitrobenzoate, with the CAS registry number 2702-58-1 and EINECS registry number 220-289-9, is also called 3,5-Dinitrobenzoic acid methyl ester. It is a kind of pale yellow crystalline powder, and it belongs to the following categories: Aromatic Esters; C8 to C9; Carbonyl Compounds; Esters. The molecular formula of the chemical is C8H6N2O6.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 8; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 117.94 Å2; (7)Index of Refraction: 1.592; (8)Molar Refractivity: 51.11 cm3; (9)Molar Volume: 151 cm3; (10)Polarizability: 20.26×10-24cm3; (11)Surface Tension: 61.6 dyne/cm; (12)Density: 1.497 g/cm3; (13)Flash Point: 174.1 °C; (14)Enthalpy of Vaporization: 60.23 kJ/mol; (15)Boiling Point: 357 °C at 760 mmHg; (16)Vapour Pressure: 2.81E-05 mmHg at 25°C.
Preparation of Methyl 3,5-dinitrobenzoate: This chemical can be prepared by methanol and 3,5-dinitro-benzoic acid. The reaction will need reagent SOCl2. The reaction time is 3 hours with Ambient temperature, and the yield is about 94%.
Uses of Methyl 3,5-dinitrobenzoate: It can produce 3-amino-5-nitro-benzoic acid methyl ester. This reaction will need reagent triethylamine and 97% formic acid, and the catalyst 10% Pd on C. The reaction time is 1 hour with temperature of 100°C, and the yield is about 65%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1)C(=O)OC
(2)InChI: InChI=1/C8H6N2O6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4H,1H3
(3)InChIKey: POGCCFLNFPIIGW-UHFFFAOYAL