Benzene, 1-methyl-2,4-dinitro-
- Formula: C7H6N2O4
- Molecular weight: 182.1335
- IUPAC Standard InChI: InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3
- IUPAC Standard InChIKey: RMBFBMJGBANMMK-UHFFFAOYSA-N
- CAS Registry Number: 121-14-2
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: Toluene, 2,4-dinitro-; 2,4-Dinitrotoluene; 2,4-DNT; 1-Methyl-2,4-Dinitrobenzene; 2,4-Dinitrotoluol; NCI-C01865; Rcra waste number U105; Dinitrotoluol; 6-Methyl-1,3-dinitrobenzene; 4-Methyl-1,3-dinitrobenzene; NSC 7194
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, IR Spectrum, UV/Visible spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 33.2 ± 3.3 | kJ/mol | Ccb | Lenchitz, Velicky, et al., 1971 | Reanalyzed by Cox and Pilcher, 1970, Original value = 35.2 ± 3.3 kJ/mol |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, IR Spectrum, UV/Visible spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: John E. Bartmess
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| <1.600 ± 0.050 | PD | Mock and Grimsrud, 1989 |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, UV/Visible spectrum, References, Notes
Data compiled by: Timothy J. Johnson, Tanya L. Myers, Yin-Fong Su, Russell G. Tonkyn, Molly Rose K. Kelly-Gorham, and Tyler O. Danby
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
UV/Visible spectrum
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Spectrum
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Additional Data
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| Source | Sergeev, et al., 1976 |
|---|---|
| Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
| Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
| Source reference | RAS UV No. 23097 |
| Instrument | SF-8 |
| Melting point | 71 |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, UV/Visible spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Lenchitz, Velicky, et al., 1971
Lenchitz, C.; Velicky, R.W.; Silvestro, G.; Schlosberg, L.P.,
Thermodynamic properties of several nitrotoluenes,
J. Chem. Thermodyn., 1971, 3, 689-692. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Mock and Grimsrud, 1989
Mock, R.S.; Grimsrud, E.P.,
Gas-Phase Electron Photodetachment Spectroscopy of the Molecular Anions of Nitroaromatic Hydrocarbons at Atmospheric Pressure,
J. Am. Chem. Soc., 1989, 111, 8, 2861, https://doi.org/10.1021/ja00190a020
. [all data]
Sergeev, et al., 1976
Sergeev, A.M., et al.,
Zhur. Organ. Khim., 1976, 12, 2436. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, UV/Visible spectrum, References
- Symbols used in this document:
EA Electron affinity ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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