Trinitrotoluene
- Formula: C7H5N3O6
- Molecular weight: 227.1311
- IUPAC Standard InChI: InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
- IUPAC Standard InChIKey: SPSSULHKWOKEEL-UHFFFAOYSA-N
- CAS Registry Number: 118-96-7
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Benzene, 2-methyl-1,3,5-trinitro-; Toluene, 2,4,6-trinitro-; α-TNT; s-Trinitrotoluene; s-Trinitrotoluol; Tolite; Tritol; Trotyl; TNT; 2-Methyl-1,3,5-Trinitrobenzene; 2,4,6-Trinitrotoluene; sym-Trinitrotoluene; sym-Trinitrotoluol; NCI-C56155; TNT-tolite; Trojnitrotoluen; 2,4,6-Trinitrotolueen; 2,4,6-Trinitrotoluol; Tolit; Trotyl oil; 1-Methyl-2,4,6-trinitrobenzene; 2,4,6-TNT; Gradetol; NSC 36949; Tritol (explosive)
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IR Spectrum
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Timothy J. Johnson, Tanya L. Myers, Yin-Fong Su, Russell G. Tonkyn, Molly Rose K. Kelly-Gorham, and Tyler O. Danby
Condensed Phase Spectrum
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Additional Data
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| Owner | Public domain |
|---|---|
| Origin | Pacific Northwest National Laboratory Under IARPA Contract |
| Date | March 2017 |
| State | solid |
| Instrument | Bruker IR Cube FTIR |
| Aperture | 6 mm |
| External diffuse reflectance accessory | A 562-G integrating sphere |
| Beam splitter | Ge on KBr |
| Diameter of detector port in sphere | 2×2 mm, 60° field of view MCT |
| Sphere diameter | 75 mm |
| Acquisition mode | double-sided, forward-backward |
| Scanner velocity | 40 kHz |
| Co-added scans | 2048 |
| Phase resolution | 32.00 |
| Phase correction | Mertz |
| Zero filling | 4× |
| Spectral range | 7,500 to 600 cm-1 saved; 7500 to 600 cm-1 reported |
| Resolution | 0.96450084 |
| Spectral resolution | 4 cm-1 |
| Wavenumber accuracy | ± 0.4 cm-1 |
| Apodization function | Blackman-Harris 3-term |
| Low-pass filter | Open |
| Switch gain on | 512 points |
References
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
No reference data available.
Notes
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- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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